Chemical calculator
Chemical calculator is a draft programming task. It is not yet considered ready to be promoted as a complete task, for reasons that should be found in its talk page.
Given a molecule's chemical formula, calculate the molar mass.
- Introduction
- A molecule consists of atoms. E.g. water, H2O, has two hydrogen atoms and one oxygen atom
- The mass of H2O is 1.008 * 2 + 15.999 = 18.015
- An atom name consists of one upper-case letter followed by zero, one or two lower-case letters.
- H (hydrogen)
- He (helium)
- Uue (ununennium)
- The number of atoms is stated behind the atom or atom group
- An atom group is specified using parenthesis. E.g. butyric acid, (CH3)2CHCOOH, has two CH3 groups
- A group may contain other groups, e.g. COOH(C(CH3)2)3CH3
- Background
- The mass is dimensionless, it is relative to 1/12 of Carbon-12
- Carbon-12 has exactly 6 protons, 6 electrons, and 6 neutrons
- One mole of H2O has the mass 18.015 grams
- One mole is defined as exactly 6.02214076×1023 particles
The above number is known as the Avogadro constant, which is
named by the International Bureau of Weights and Measures (IBPM);
the initials are taken from Bureau International des Poids et Mesures, the official name of the bureau.
An older name for Avogadro constant is Avogadro number.
- Atom masses
A mapping between some recognized element names and atomic mass is:
H, 1.008 He, 4.002602 Li, 6.94 Be, 9.0121831 B, 10.81 C, 12.011 N, 14.007 O, 15.999 F, 18.998403163 Ne, 20.1797 Na, 22.98976928 Mg, 24.305 Al, 26.9815385 Si, 28.085 P, 30.973761998 S, 32.06 Cl, 35.45 K, 39.0983 Ar, 39.948 Ca, 40.078 Sc, 44.955908 Ti, 47.867 V, 50.9415 Cr, 51.9961 Mn, 54.938044 Fe, 55.845 Ni, 58.6934 Co, 58.933194 Cu, 63.546 Zn, 65.38 Ga, 69.723 Ge, 72.63 As, 74.921595 Se, 78.971 Br, 79.904 Kr, 83.798 Rb, 85.4678 Sr, 87.62 Y, 88.90584 Zr, 91.224 Nb, 92.90637 Mo, 95.95 Ru, 101.07 Rh, 102.9055 Pd, 106.42 Ag, 107.8682 Cd, 112.414 In, 114.818 Sn, 118.71 Sb, 121.76 I, 126.90447 Te, 127.6 Xe, 131.293 Cs, 132.90545196 Ba, 137.327 La, 138.90547 Ce, 140.116 Pr, 140.90766 Nd, 144.242 Pm, 145 Sm, 150.36 Eu, 151.964 Gd, 157.25 Tb, 158.92535 Dy, 162.5 Ho, 164.93033 Er, 167.259 Tm, 168.93422 Yb, 173.054 Lu, 174.9668 Hf, 178.49 Ta, 180.94788 W, 183.84 Re, 186.207 Os, 190.23 Ir, 192.217 Pt, 195.084 Au, 196.966569 Hg, 200.592 Tl, 204.38 Pb, 207.2 Bi, 208.9804 Po, 209 At, 210 Rn, 222 Fr, 223 Ra, 226 Ac, 227 Pa, 231.03588 Th, 232.0377 Np, 237 U, 238.02891 Am, 243 Pu, 244 Cm, 247 Bk, 247 Cf, 251 Es, 252 Fm, 257 Ubn, 299 Uue, 315
- Examples
assert 1.008 == molar_mass('H') # hydrogen
assert 2.016 == molar_mass('H2') # hydrogen gas
assert 18.015 == molar_mass('H2O') # water
assert 34.014 == molar_mass('H2O2') # hydrogen peroxide
assert 34.014 == molar_mass('(HO)2') # hydrogen peroxide
assert 142.036 == molar_mass('Na2SO4') # sodium sulfate
assert 84.162 == molar_mass('C6H12') # cyclohexane
assert 186.295 == molar_mass('COOH(C(CH3)2)3CH3') # butyric or butanoic acid
assert 176.124 == molar_mass('C6H4O2(OH)4') # vitamin C
assert 386.664 == molar_mass('C27H46O') # cholesterol
assert 315 == molar_mass('Uue') # ununennium
- Reference
-
- Wikipedia article: Molecular mass
ALGOL 68
BEGIN # chemical calculator - calculate the molar mass of compounds #
# MODE to hold element symbols and masses #
MODE ATOM = STRUCT( STRING symbol, REAL mass, REF ATOM next );
# returns the molar mass of the specified molecule #
PROC molarmass = ( STRING molecule )REAL:
BEGIN
CHAR c;
BOOL had error := FALSE;
INT ch max = UPB molecule;
INT ch pos := LWB molecule - 1;
# reports a syntax error in the molecule starting at position ch pos #
PROC error = ( STRING message )VOID:
BEGIN
print( ( "Syntax error in molecule: ", molecule, message, newline ) );
print( ( " " ) );
FOR i TO ch pos - 1 DO print( ( " " ) ) OD;
print( ( "^", newline ) );
# ensure parsing stops #
had error := TRUE;
ch pos := ch max * 2
END # error # ;
# gets the next character from the molecule #
PROC next char = VOID:
c := IF ch pos +:= 1; ch pos > ch max THEN " " ELSE molecule[ ch pos ] FI;
# parses a compound: a sequence of element names and bracketed compounds, each with #
# an optional trailing repeat count #
PROC parse compound = REAL:
BEGIN
# parses an element symbol feom the molecule and returns its mass #
PROC parse atom = REAL:
BEGIN
STRING symbol := c;
next char;
FOR i TO 2 WHILE c >= "a" AND c <= "z" DO
symbol +:= c;
next char
OD;
# find the element in the table #
ATOM element := atoms[ ABS symbol[ LWB symbol ] - ABS "A" ];
WHILE IF element IS REF ATOM(NIL) THEN FALSE ELSE symbol OF element /= symbol FI DO
element := next OF element
OD;
IF element ISNT REF ATOM(NIL)
THEN # found the element # mass OF element
ELSE # unknown element #
ch pos -:= 1;
error( "Unrecognised element." );
0
FI
END # parse atom # ;
REAL mass := 0;
WHILE NOT had error AND ( ( c >= "A" AND c <= "Z" ) OR c = "(" ) DO
REAL item mass := 0;
IF c >= "A" AND c <= "Z" THEN item mass := parse atom
ELIF c = "(" THEN
# bracketed group #
next char;
item mass := parse compound;
IF IF ch pos > ch max THEN " " ELSE molecule[ ch pos ] FI /= ")" THEN
error( "Expected "")""." )
FI;
next char
FI;
IF c >= "0" AND c <= "9" THEN
# have a repeat count #
INT count := 0;
WHILE NOT had error AND c >= "0" AND c <= "9" DO
count *:= 10 +:= ABS c - ABS "0";
next char
OD;
item mass *:= count
FI;
mass +:= item mass
OD;
mass
END # parse compound # ;
next char;
REAL mass = parse compound;
IF ch pos <= ch max THEN error( "Unexpected text after the molecule." ) FI;
mass
END # molar mass # ;
# hash table of atome, hash is the first character of the symbol - "A" #
[ 0 : 25 ]REF ATOM atoms; FOR i FROM LWB atoms TO UPB atoms DO atoms( i ) := NIL OD;
BEGIN # setup element symbols and masses as specified in the task #
# adds an element and its mass to the atoms table #
OP / = ( STRING symbol, REAL mass )VOID:
BEGIN
INT index = ABS symbol[ LWB symbol ] - ABS "A";
atoms[ index ] := HEAP ATOM := ATOM( symbol, mass, atoms[ index ] )
END # / # ;
OP / = ( STRING symbol, INT mass )VOID: symbol / REAL(mass);
OP / = ( CHAR symbol, REAL mass )VOID: STRING(symbol) / mass;
PROC lanthanides = VOID:
BEGIN
"La"/138.90547;"Ce"/140.116 ;"Pr"/140.90766;"Nd"/144.242 ;"Pm"/145 ;
"Sm"/150.36 ;"Eu"/151.964 ;"Gd"/157.25 ;"Tb"/158.92535;"Dy"/162.5 ;
"Ho"/164.93033;"Er"/167.259 ;"Tm"/168.93422;"Yb"/173.054 ;"Lu"/174.9668;
SKIP
END # lanthanides # ;
PROC actinides = VOID:
BEGIN
"Ac"/227 ;"Th"/232.0377;"Pa"/231.03588;"U" /238.02891;"Np"/237 ;
"Pu"/244 ;"Am"/243 ;"Cm"/247; "Bk"/247; "Cf"/251 ;
"Es"/252 ;"Fm"/257 ;#Md ; No ; Lr ;#
SKIP
END # actinides # ;
"H" /1.008 ;"Li"/ 6.94 ;"Na"/22.98976928 ;"K" /39.0983 ;"Rb"/85.4678 ;"Cs"/132.90545196;"Fr"/223 ;
"Be"/ 9.0121831 ;"Mg"/24.305 ;"Ca"/40.078 ;"Sr"/87.62 ;"Ba"/137.327 ;"Ra"/226 ;
"Sc"/44.955908;"Y" /88.90584 ;lanthanides ;actinides;
"Ti"/47.867 ;"Zr"/91.224 ;"Hf"/178.49 ;# Rf #
"V" /50.9415 ;"Nb"/92.90637 ;"Ta"/180.94788 ;# Db #
"Cr"/51.9961 ;"Mo"/95.95 ;"W" /183.84 ;# Sg #
"Mn"/54.938044;#Tc #"Re"/186.207 ;# Bh #
"Fe"/55.845 ;"Ru"/101.07 ;"Os"/190.23 ;# Hs #
"Co"/58.933194;"Rh"/102.9055 ;"Ir"/192.217 ;# Mt #
"Ni"/58.6934 ;"Pd"/106.42 ;"Pt"/195.084 ;# Ds #
"Cu"/63.546 ;"Ag"/107.8682 ;"Au"/196.966569 ;# Rg #
"Zn"/65.38 ;"Cd"/112.414 ;"Hg"/200.592 ;# Cn #
"B" /10.81 ;"Al"/26.9815385 ;"Ga"/69.723 ;"In"/114.818 ;"Tl"/204.38 ;# Nh #
"C" /12.011 ;"Si"/28.085 ;"Ge"/72.63 ;"Sn"/118.71 ;"Pb"/207.2 ;# Fl #
"N" /14.007 ;"P" /30.973761998;"As"/74.921595;"Sb"/121.76 ;"Bi"/208.9804 ;# Ms #
"O" /15.999 ;"S" / 32.06 ;"Se"/78.971 ;"Te"/127.6 ;"Po"/209 ;# Lv #
"F" /18.998403163;"Cl"/35.45 ;"Br"/79.904 ;"I" /126.90447;"At"/210 ;# Ts #
"He"/4.002602;"Ne"/20.1797 ;"Ar"/39.948 ;"Kr"/83.798 ;"Xe"/131.293 ;"Rn"/222 ;# Og #
# --- hypothetical eigth period elements --/ # "Uue"/315;"Ubn"/299;
SKIP
END;
BEGIN # test cases #
PROC test = ( REAL expected mass, STRING molecule )VOID:
BEGIN
REAL mass = molar mass( molecule );
STRING pad = IF INT length = ( UPB molecule - LWB molecule ) + 1;
length > 20
THEN ""
ELSE ( 20 - length ) * " "
FI;
print( ( newline, pad, molecule, ":", fixed( mass, -9, 3 ) ) );
REAL diff = expected mass - mass;
IF diff > 1e-12 OR diff < -1e-12 THEN
print( ( " expected:", fixed( expected mass, -9, 3 ) ) )
FI
END # test # ;
test( 1.008, "H" ); test( 2.016, "H2" ); test( 18.015, "H2O" );
test( 142.03553856000002, "Na2SO4" ); test( 84.162, "C6H12" );
test( 186.29499999999996, "COOH(C(CH3)2)3CH3" ); test( 350.45, "UueCl" )
END
END- Output:
H: 1.008
H2: 2.016
H2O: 18.015
Na2SO4: 142.036
C6H12: 84.162
COOH(C(CH3)2)3CH3: 186.295
UueCl: 350.450
ALGOL W
Algol W has fixed length strings and no regular expressions, this parses the molecule with a simple recursive descent parser.
Some error checking is included.
begin
% calculates the molar mass of the specified molecule %
real procedure molar_mass ( string(256) value molecule ) ; begin
string(1) c;
integer chPos, chMax;
logical hadError;
real mass;
% reports a syntax error in the molecule starting at position chPos %
procedure syntaxError( string(80) value message ) ; begin
integer mPos;
write( "Syntax error in molecule: " );
mPos := 0;
while mPos < 80 and message( mPos // 1 ) not = "." do begin
writeon( message( mPos // 1 ) );
mPos := mPos + 1
end while_not_end_of_message ;
write( " " );for i := 0 until chMax do writeon( molecule( i // 1 ) );
write( " " );for i := 0 until chPos - 1 do writeon( " " );
writeon( "^" );
% ensure parsing stops %
hadError := true;
chPos := chMax * 2
end syntaxError ;
% gets the next character from the molecule %
procedure nextChar ; begin
chPos := chPos + 1;
c := if chPos > chMax then " " else molecule( chPos // 1 )
end nextChar ;
% parses a compound: a sequence of element names and bracketed compounds, each with %
% an optional trailing repeat count %
real procedure parseCompound ; begin
real mass, itemMass;
% parses an element symbol feom the molecule and retutns its mass %
real procedure parseAtom ; begin
string(3) symbol;
reference(Atom) element;
symbol := c;
nextChar;
if c >= "a" and c <= "z" then begin
symbol( 1 // 1 ) := c;
nextChar;
if c >= "a" and c <= "z" then begin
symbol( 2 // 1 ) := c;
nextChar
end if_have_lc_letter
end if_have_lc_letter ;
% find the element in the table %
element := atoms( decode( symbol( 0 // 1 ) ) - decode( "A" ) );
while element not = null and aSymbol(element) not = symbol do element := aNext(element);
if element not = null then % found the element % aMass(element)
else begin % unknown element %
chPos := chPos - 1;
syntaxError( "Unrecognised element." );
0
end
end parseAtom ;
mass := 0;
while not hadError and ( ( c >= "A" and c <= "Z" ) or c = "(" ) do begin
if c >= "A" and c <= "Z" then itemMass := parseAtom
else if c = "(" then begin % bracketed group %
nextChar;
itemMass := parseCompound;
if chPos > chMax or molecule( chPos // 1 ) not = ")" then syntaxError( "Expected "")""." );
nextChar
end ;
if c >= "0" and c <= "9" then begin % have a repeat count %
integer count;
count := 0;
while not hadError and c >= "0" and c <= "9" do begin
count := ( count * 10 ) + ( decode( c ) - decode( "0" ) );
nextChar
end while_not_end_of_number ;
itemMass := itemMass * count
end if_have_a_digit ;
mass := mass + itemMass
end while_still_parseing ;
mass
end parseCompound ;
hadError := false;
% find the end of the molecule %
chMax := 255;
while chMax > 0 and molecule( chMax // 1 ) = " " do chMax := chMax - 1;
% parse the molecule %
chPos := -1;
nextChar;
mass := parseCompound;
if chPos <= chMax then syntaxError( "Unexpected text after the molecule." );
mass
end molar_mass ;
% record to hold element symbols and masses %
record Atom( string(3) aSymbol; real aMass; reference(Atom) aNext );
% hash table of atome, hash is the first character of the symbol - "A" %
reference(Atom) array atoms ( 0 :: 25 ); for i := 0 until 25 do atoms( i ) := null;
begin % setup element symbols and masses as specified in the task %
% adds an element and its mass to the atoms table %
procedure A ( string(3) value symbol; real value mass ) ; begin
integer index;
index := decode( symbol( 0 // 1 ) ) - decode( "A" );
atoms( index ) := Atom( symbol, mass, atoms( index ) )
end A ;
procedure Lanthanides ; begin
A("La",138.90547);A("Ce",140.116 );A("Pr",140.90766);A("Nd",144.242 );A("Pm",145 );
A("Sm",150.36 );A("Eu",151.964 );A("Gd",157.25 );A("Tb",158.92535);A("Dy",162.5 );
A("Ho",164.93033);A("Er",167.259 );A("Tm",168.93422);A("Yb",173.054 );A("Lu",174.9668);
end Lanthanides ;
procedure Actinides ; begin
A("Ac",227 );A("Th",232.0377);A("Pa",231.03588);A("U", 238.02891);A("Np",237 );
A("Pu",244 );A("Am",243 );A("Cm",247 );A("Bk",247 );A("Cf",251 );
A("Es",252 );A("Fm",257 ); % Md % %, No % % Lr %
end Actinides ;
real CsMass; CsMass := 132.90545196;
A("Li", 6.94 );A("Na",22.98976928 );A("K", 39.0983 );A("Rb", 85.4678 );A("Cs",CsMass );A("Fr",223);
A("Be", 9.0121831 );A("Mg",24.305 );A("Ca",40.078 );A("Sr", 87.62 );A("Ba",137.327 );A("Ra",226);
A("Sc",44.955908);A("Y", 88.90584);Lanthanides; Actinides;
A("Ti",47.867 );A("Zr", 91.224 );A("Hf",178.49 ); % Rf %
A("V", 50.9415 );A("Nb", 92.90637);A("Ta",180.94788 ); % Db %
A("Cr",51.9961 );A("Mo", 95.95 );A("W", 183.84 ); % Sg %
A("Mn",54.938044); % Tc % A("Re",186.207 ); % Bh %
A("Fe",55.845 );A("Ru",101.07 );A("Os",190.23 ); % Hs %
A("Co",58.933194);A("Rh",102.9055 );A("Ir",192.217 ); % Mt %
A("Ni",58.6934 );A("Pd",106.42 );A("Pt",195.084 ); % Ds %
A("Cu",63.546 );A("Ag",107.8682 );A("Au",196.966569); % Rg %
A("Zn",65.38 );A("Cd",112.414 );A("Hg",200.592 ); % Cn %
A("B", 10.81 );A("Al",26.9815385 );A("Ga",69.723 );A("In",114.818 );A("Tl",204.38 ); % Nh %
A("C", 12.011 );A("Si",28.085 );A("Ge",72.63 );A("Sn",118.71 );A("Pb",207.2 ); % Fl %
A("N", 14.007 );A("P", 30.973761998);A("As",74.921595);A("Sb",121.76 );A("Bi",208.9804 ); % Ms %
A("O", 15.999 );A("S", 32.06 );A("Se",78.971 );A("Te",127.6 );A("Po",209 ); % Lv %
A("F", 18.998403163);A("Cl",35.45 );A("Br",79.904 );A("I", 126.90447);A("At",210 ); % Ts %
A("Ne",20.1797 );A("Ar",39.948 );A("Kr",83.798 );A("Xe",131.293 );A("Rn",222 ); % Og %
% ---------------- first period elements ---> % A("H", 1.008);A("He", 4.002602);
% --- hypothetical eigth period elements ---> % A("Uue",315 );A("Ubn",299 );
end;
begin % test cases %
procedure test( real value expectedMass; string(256) value molecule ) ; begin
real mass, diff;
mass := molar_mass( molecule );
write( r_format := "A", r_d := 3, r_w := 9
, molecule( 0 // 20 ), ":", mass
);
diff := expectedMass - mass;
if diff > 1'-12 or diff < -1'-12 then writeon( r_format := "A", r_d := 2, r_w := 9
, " expected:", expectedMass
)
end text ;
test( 1.008, "H" ); test( 2.016, "H2" ); test( 18.015, "H2O" );
test( 142.03553856000002, "Na2SO4" ); test( 84.162, "C6H12" );
test( 186.29499999999996, "COOH(C(CH3)2)3CH3" ); test( 350.45, "UueCl" );
end
end.- Output:
H : 1.008 H2 : 2.016 H2O : 18.015 Na2SO4 : 142.035 C6H12 : 84.162 COOH(C(CH3)2)3CH3 : 186.295 UueCl : 350.450
AutoHotkey
test := ["H", "H2", "H2O", "H2O2", "(HO)2", "Na2SO4", "C6H12", "COOH(C(CH3)2)3CH3", "C6H4O2(OH)4", "C27H46O"
, "Uue", "C6H4O2(O)H)4", "X2O"]
for i, str in test
result .= str "`t`t`t> " Chemical_calculator(str) "`n"
MsgBox, 262144, , % result
return
Chemical_calculator(str){
if (RegExReplace(str, "\(([^()]|(?R))*\)")~="[()]")
return "Invalid Group"
oAtomM := {"H":1.008, "He":4.002602, "Li":6.94, "Be":9.0121831, "B":10.81, "C":12.011, "N":14.007, "O":15.999, "F":18.998403163, "Ne":20.1797
, "Na":22.98976928, "Mg":24.305, "Al":26.9815385, "Si":28.085, "P":30.973761998, "S":32.06, "Cl":35.45, "K":39.0983, "Ar":39.948, "Ca":40.078
, "Sc":44.955908, "Ti":47.867, "V":50.9415, "Cr":51.9961, "Mn":54.938044, "Fe":55.845, "Ni":58.6934, "Co":58.933194, "Cu":63.546, "Zn":65.38
, "Ga":69.723, "Ge":72.63, "As":74.921595, "Se":78.971, "Br":79.904, "Kr":83.798, "Rb":85.4678, "Sr":87.62, "Y":88.90584, "Zr":91.224, "Nb":92.90637
, "Mo":95.95, "Ru":101.07, "Rh":102.9055, "Pd":106.42, "Ag":107.8682, "Cd":112.414, "In":114.818, "Sn":118.71, "Sb":121.76, "I":126.90447, "Te":127.6
, "Xe":131.293, "Cs":132.90545196, "Ba":137.327, "La":138.90547, "Ce":140.116, "Pr":140.90766, "Nd":144.242, "Pm":145, "Sm":150.36, "Eu":151.964
, "Gd":157.25, "Tb":158.92535, "Dy":162.5, "Ho":164.93033, "Er":167.259, "Tm":168.93422, "Yb":173.054, "Lu":174.9668, "Hf":178.49, "Ta":180.94788
, "W":183.84, "Re":186.207, "Os":190.23, "Ir":192.217, "Pt":195.084, "Au":196.966569, "Hg":200.592, "Tl":204.38, "Pb":207.2, "Bi":208.9804, "Po":209
, "At":210, "Rn":222, "Fr":223, "Ra":226, "Ac":227, "Pa":231.03588, "Th":232.0377, "Np":237, "U":238.02891, "Am":243, "Pu":244, "Cm":247, "Bk":247
, "Cf":251, "Es":252, "Fm":257, "Ubn":299, "Uue":315}
str := RegExReplace(str, "\d+", "*$0")
while InStr(str, "("){
pos := RegExMatch(str, "\(([^()]+)\)\*(\d+)", m)
m1 := RegExReplace(m1, "[A-Z]([a-z]*)", "$0*" m2)
str := RegExReplace( str, "\Q" m "\E", m1,, 1, pos)
}
str := Trim(RegExReplace(str, "[A-Z]", "+$0"), "+")
sum := 0
for i, atom in StrSplit(str, "+"){
prod := 1
for j, p in StrSplit(atom, "*")
prod *= (p~="\d+") ? p : 1
atom := RegExReplace(atom, "\*\d+")
if !oAtomM[atom]
return "Invalid atom name"
sum += oAtomM[atom] * prod
}
return str " > " sum
}
- Output:
H > H > 1.008000 H2 > H*2 > 2.016000 H2O > H*2+O > 18.015000 H2O2 > H*2+O*2 > 34.014000 (HO)2 > H*2+O*2 > 34.014000 Na2SO4 > Na*2+S+O*4 > 142.035539 C6H12 > C*6+H*12 > 84.162000 COOH(C(CH3)2)3CH3 > C+O+O+H+C*3+C*3*2+H*3*2*3+C+H*3 > 186.295000 C6H4O2(OH)4 > C*6+H*4+O*2+O*4+H*4 > 176.124000 C27H46O > C*27+H*46+O > 386.664000 Uue > Uue > 315 C6H4O2(O)H)4 > Invalid Group X2O > Invalid atom name
C
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
typedef char *string;
typedef struct node_t {
string symbol;
double weight;
struct node_t *next;
} node;
node *make_node(string symbol, double weight) {
node *nptr = malloc(sizeof(node));
if (nptr) {
nptr->symbol = symbol;
nptr->weight = weight;
nptr->next = NULL;
return nptr;
}
return NULL;
}
void free_node(node *ptr) {
if (ptr) {
free_node(ptr->next);
ptr->next = NULL;
free(ptr);
}
}
node *insert(string symbol, double weight, node *head) {
node *nptr = make_node(symbol, weight);
nptr->next = head;
return nptr;
}
node *dic;
void init() {
dic = make_node("H", 1.008);
dic = insert("He", 4.002602, dic);
dic = insert("Li", 6.94, dic);
dic = insert("Be", 9.0121831, dic);
dic = insert("B", 10.81, dic);
dic = insert("C", 12.011, dic);
dic = insert("N", 14.007, dic);
dic = insert("O", 15.999, dic);
dic = insert("F", 18.998403163, dic);
dic = insert("Ne", 20.1797, dic);
dic = insert("Na", 22.98976928, dic);
dic = insert("Mg", 24.305, dic);
dic = insert("Al", 26.9815385, dic);
dic = insert("Si", 28.085, dic);
dic = insert("P", 30.973761998, dic);
dic = insert("S", 32.06, dic);
dic = insert("Cl", 35.45, dic);
dic = insert("Ar", 39.948, dic);
dic = insert("K", 39.0983, dic);
dic = insert("Ca", 40.078, dic);
dic = insert("Sc", 44.955908, dic);
dic = insert("Ti", 47.867, dic);
dic = insert("V", 50.9415, dic);
dic = insert("Cr", 51.9961, dic);
dic = insert("Mn", 54.938044, dic);
dic = insert("Fe", 55.845, dic);
dic = insert("Co", 58.933194, dic);
dic = insert("Ni", 58.6934, dic);
dic = insert("Cu", 63.546, dic);
dic = insert("Zn", 65.38, dic);
dic = insert("Ga", 69.723, dic);
dic = insert("Ge", 72.630, dic);
dic = insert("As", 74.921595, dic);
dic = insert("Se", 78.971, dic);
dic = insert("Br", 79.904, dic);
dic = insert("Kr", 83.798, dic);
dic = insert("Rb", 85.4678, dic);
dic = insert("Sr", 87.62, dic);
dic = insert("Y", 88.90584, dic);
dic = insert("Zr", 91.224, dic);
dic = insert("Nb", 92.90637, dic);
dic = insert("Mo", 95.95, dic);
dic = insert("Ru", 101.07, dic);
dic = insert("Rh", 102.90550, dic);
dic = insert("Pd", 106.42, dic);
dic = insert("Ag", 107.8682, dic);
dic = insert("Cd", 112.414, dic);
dic = insert("In", 114.818, dic);
dic = insert("Sn", 118.710, dic);
dic = insert("Sb", 121.760, dic);
dic = insert("Te", 127.60, dic);
dic = insert("I", 126.90447, dic);
dic = insert("Xe", 131.293, dic);
dic = insert("Cs", 132.90545196, dic);
dic = insert("Ba", 137.327, dic);
dic = insert("La", 138.90547, dic);
dic = insert("Ce", 140.116, dic);
dic = insert("Pr", 140.90766, dic);
dic = insert("Nd", 144.242, dic);
dic = insert("Pm", 145, dic);
dic = insert("Sm", 150.36, dic);
dic = insert("Eu", 151.964, dic);
dic = insert("Gd", 157.25, dic);
dic = insert("Tb", 158.92535, dic);
dic = insert("Dy", 162.500, dic);
dic = insert("Ho", 164.93033, dic);
dic = insert("Er", 167.259, dic);
dic = insert("Tm", 168.93422, dic);
dic = insert("Yb", 173.054, dic);
dic = insert("Lu", 174.9668, dic);
dic = insert("Hf", 178.49, dic);
dic = insert("Ta", 180.94788, dic);
dic = insert("W", 183.84, dic);
dic = insert("Re", 186.207, dic);
dic = insert("Os", 190.23, dic);
dic = insert("Ir", 192.217, dic);
dic = insert("Pt", 195.084, dic);
dic = insert("Au", 196.966569, dic);
dic = insert("Hg", 200.592, dic);
dic = insert("Tl", 204.38, dic);
dic = insert("Pb", 207.2, dic);
dic = insert("Bi", 208.98040, dic);
dic = insert("Po", 209, dic);
dic = insert("At", 210, dic);
dic = insert("Rn", 222, dic);
dic = insert("Fr", 223, dic);
dic = insert("Ra", 226, dic);
dic = insert("Ac", 227, dic);
dic = insert("Th", 232.0377, dic);
dic = insert("Pa", 231.03588, dic);
dic = insert("U", 238.02891, dic);
dic = insert("Np", 237, dic);
dic = insert("Pu", 244, dic);
dic = insert("Am", 243, dic);
dic = insert("Cm", 247, dic);
dic = insert("Bk", 247, dic);
dic = insert("Cf", 251, dic);
dic = insert("Es", 252, dic);
dic = insert("Fm", 257, dic);
dic = insert("Uue", 315, dic);
dic = insert("Ubn", 299, dic);
}
double lookup(string symbol) {
for (node *ptr = dic; ptr; ptr = ptr->next) {
if (strcmp(symbol, ptr->symbol) == 0) {
return ptr->weight;
}
}
printf("symbol not found: %s\n", symbol);
return 0.0;
}
double total(double mass, int count) {
if (count > 0) {
return mass * count;
}
return mass;
}
double total_s(string sym, int count) {
double mass = lookup(sym);
return total(mass, count);
}
double evaluate_c(string expr, size_t *pos, double mass) {
int count = 0;
if (expr[*pos] < '0' || '9' < expr[*pos]) {
printf("expected to find a count, saw the character: %c\n", expr[*pos]);
}
for (; expr[*pos]; (*pos)++) {
char c = expr[*pos];
if ('0' <= c && c <= '9') {
count = count * 10 + c - '0';
} else {
break;
}
}
return total(mass, count);
}
double evaluate_p(string expr, size_t limit, size_t *pos) {
char sym[4];
int sym_pos = 0;
int count = 0;
double sum = 0.0;
for (; *pos < limit && expr[*pos]; (*pos)++) {
char c = expr[*pos];
if ('A' <= c && c <= 'Z') {
if (sym_pos > 0) {
sum += total_s(sym, count);
sym_pos = 0;
count = 0;
}
sym[sym_pos++] = c;
sym[sym_pos] = 0;
} else if ('a' <= c && c <= 'z') {
sym[sym_pos++] = c;
sym[sym_pos] = 0;
} else if ('0' <= c && c <= '9') {
count = count * 10 + c - '0';
} else if (c == '(') {
if (sym_pos > 0) {
sum += total_s(sym, count);
sym_pos = 0;
count = 0;
}
(*pos)++; // skip past the paren
double mass = evaluate_p(expr, limit, pos);
sum += evaluate_c(expr, pos, mass);
(*pos)--; // neutralize the position increment
} else if (c == ')') {
if (sym_pos > 0) {
sum += total_s(sym, count);
sym_pos = 0;
count = 0;
}
(*pos)++;
return sum;
} else {
printf("Unexpected character encountered: %c\n", c);
}
}
if (sym_pos > 0) {
sum += total_s(sym, count);
}
return sum;
}
double evaluate(string expr) {
size_t limit = strlen(expr);
size_t pos = 0;
return evaluate_p(expr, limit, &pos);
}
void test(string expr) {
double mass = evaluate(expr);
printf("%17s -> %7.3f\n", expr, mass);
}
int main() {
init();
test("H");
test("H2");
test("H2O");
test("H2O2");
test("(HO)2");
test("Na2SO4");
test("C6H12");
test("COOH(C(CH3)2)3CH3");
test("C6H4O2(OH)4");
test("C27H46O");
test("Uue");
free_node(dic);
dic = NULL;
return 0;
}
- Output:
H -> 1.008
H2 -> 2.016
H2O -> 18.015
H2O2 -> 34.014
(HO)2 -> 34.014
Na2SO4 -> 142.036
C6H12 -> 84.162
COOH(C(CH3)2)3CH3 -> 186.295
C6H4O2(OH)4 -> 176.124
C27H46O -> 386.664
Uue -> 315.000
C#
using System;
using System.Collections.Generic;
using System.Linq;
using System.Text;
using System.Threading.Tasks;
namespace ChemicalCalculator {
class Program {
static Dictionary<string, double> atomicMass = new Dictionary<string, double>() {
{"H", 1.008 },
{"He", 4.002602},
{"Li", 6.94},
{"Be", 9.0121831},
{"B", 10.81},
{"C", 12.011},
{"N", 14.007},
{"O", 15.999},
{"F", 18.998403163},
{"Ne", 20.1797},
{"Na", 22.98976928},
{"Mg", 24.305},
{"Al", 26.9815385},
{"Si", 28.085},
{"P", 30.973761998},
{"S", 32.06},
{"Cl", 35.45},
{"Ar", 39.948},
{"K", 39.0983},
{"Ca", 40.078},
{"Sc", 44.955908},
{"Ti", 47.867},
{"V", 50.9415},
{"Cr", 51.9961},
{"Mn", 54.938044},
{"Fe", 55.845},
{"Co", 58.933194},
{"Ni", 58.6934},
{"Cu", 63.546},
{"Zn", 65.38},
{"Ga", 69.723},
{"Ge", 72.630},
{"As", 74.921595},
{"Se", 78.971},
{"Br", 79.904},
{"Kr", 83.798},
{"Rb", 85.4678},
{"Sr", 87.62},
{"Y", 88.90584},
{"Zr", 91.224},
{"Nb", 92.90637},
{"Mo", 95.95},
{"Ru", 101.07},
{"Rh", 102.90550},
{"Pd", 106.42},
{"Ag", 107.8682},
{"Cd", 112.414},
{"In", 114.818},
{"Sn", 118.710},
{"Sb", 121.760},
{"Te", 127.60},
{"I", 126.90447},
{"Xe", 131.293},
{"Cs", 132.90545196},
{"Ba", 137.327},
{"La", 138.90547},
{"Ce", 140.116},
{"Pr", 140.90766},
{"Nd", 144.242},
{"Pm", 145},
{"Sm", 150.36},
{"Eu", 151.964},
{"Gd", 157.25},
{"Tb", 158.92535},
{"Dy", 162.500},
{"Ho", 164.93033},
{"Er", 167.259},
{"Tm", 168.93422},
{"Yb", 173.054},
{"Lu", 174.9668},
{"Hf", 178.49},
{"Ta", 180.94788},
{"W", 183.84},
{"Re", 186.207},
{"Os", 190.23},
{"Ir", 192.217},
{"Pt", 195.084},
{"Au", 196.966569},
{"Hg", 200.592},
{"Tl", 204.38},
{"Pb", 207.2},
{"Bi", 208.98040},
{"Po", 209},
{"At", 210},
{"Rn", 222},
{"Fr", 223},
{"Ra", 226},
{"Ac", 227},
{"Th", 232.0377},
{"Pa", 231.03588},
{"U", 238.02891},
{"Np", 237},
{"Pu", 244},
{"Am", 243},
{"Cm", 247},
{"Bk", 247},
{"Cf", 251},
{"Es", 252},
{"Fm", 257},
{"Uue", 315},
{"Ubn", 299},
};
static double Evaluate(string s) {
s += "[";
double sum = 0.0;
string symbol = "";
string number = "";
for (int i = 0; i < s.Length; ++i) {
var c = s[i];
if ('@' <= c && c <= '[') {
// @, A-Z
int n = 1;
if (number != "") {
n = int.Parse(number);
}
if (symbol != "") {
sum += atomicMass[symbol] * n;
}
if (c == '[') {
break;
}
symbol = c.ToString();
number = "";
} else if ('a' <= c && c <= 'z') {
symbol += c;
} else if ('0' <= c && c <= '9') {
number += c;
} else {
throw new Exception(string.Format("Unexpected symbol {0} in molecule", c));
}
}
return sum;
}
// Taken from return text.Substring(0, pos) + replace + text.Substring(pos + search.Length);
static string ReplaceFirst(string text, string search, string replace) {
int pos = text.IndexOf(search);
if (pos < 0) {
return text;
}
return text.Substring(0, pos) + replace + text.Substring(pos + search.Length);
}
static string ReplaceParens(string s) {
char letter = 's';
while (true) {
var start = s.IndexOf('(');
if (start == -1) {
break;
}
for (int i = start + 1; i < s.Length; ++i) {
if (s[i] == ')') {
var expr = s.Substring(start + 1, i - start - 1);
var symbol = string.Format("@{0}", letter);
s = ReplaceFirst(s, s.Substring(start, i + 1 - start), symbol);
atomicMass[symbol] = Evaluate(expr);
letter++;
break;
}
if (s[i] == '(') {
start = i;
continue;
}
}
}
return s;
}
static void Main() {
var molecules = new string[]{
"H", "H2", "H2O", "H2O2", "(HO)2", "Na2SO4", "C6H12",
"COOH(C(CH3)2)3CH3", "C6H4O2(OH)4", "C27H46O", "Uue"
};
foreach (var molecule in molecules) {
var mass = Evaluate(ReplaceParens(molecule));
Console.WriteLine("{0,17} -> {1,7:0.000}", molecule, mass);
}
}
}
}
- Output:
H -> 1.008
H2 -> 2.016
H2O -> 18.015
H2O2 -> 34.014
(HO)2 -> 34.014
Na2SO4 -> 142.036
C6H12 -> 84.162
COOH(C(CH3)2)3CH3 -> 186.295
C6H4O2(OH)4 -> 176.124
C27H46O -> 386.664
Uue -> 315.000
C++
#include <iomanip>
#include <iostream>
#include <map>
#include <string>
#include <vector>
std::map<std::string, double> atomicMass = {
{"H", 1.008},
{"He", 4.002602},
{"Li", 6.94},
{"Be", 9.0121831},
{"B", 10.81},
{"C", 12.011},
{"N", 14.007},
{"O", 15.999},
{"F", 18.998403163},
{"Ne", 20.1797},
{"Na", 22.98976928},
{"Mg", 24.305},
{"Al", 26.9815385},
{"Si", 28.085},
{"P", 30.973761998},
{"S", 32.06},
{"Cl", 35.45},
{"Ar", 39.948},
{"K", 39.0983},
{"Ca", 40.078},
{"Sc", 44.955908},
{"Ti", 47.867},
{"V", 50.9415},
{"Cr", 51.9961},
{"Mn", 54.938044},
{"Fe", 55.845},
{"Co", 58.933194},
{"Ni", 58.6934},
{"Cu", 63.546},
{"Zn", 65.38},
{"Ga", 69.723},
{"Ge", 72.630},
{"As", 74.921595},
{"Se", 78.971},
{"Br", 79.904},
{"Kr", 83.798},
{"Rb", 85.4678},
{"Sr", 87.62},
{"Y", 88.90584},
{"Zr", 91.224},
{"Nb", 92.90637},
{"Mo", 95.95},
{"Ru", 101.07},
{"Rh", 102.90550},
{"Pd", 106.42},
{"Ag", 107.8682},
{"Cd", 112.414},
{"In", 114.818},
{"Sn", 118.710},
{"Sb", 121.760},
{"Te", 127.60},
{"I", 126.90447},
{"Xe", 131.293},
{"Cs", 132.90545196},
{"Ba", 137.327},
{"La", 138.90547},
{"Ce", 140.116},
{"Pr", 140.90766},
{"Nd", 144.242},
{"Pm", 145},
{"Sm", 150.36},
{"Eu", 151.964},
{"Gd", 157.25},
{"Tb", 158.92535},
{"Dy", 162.500},
{"Ho", 164.93033},
{"Er", 167.259},
{"Tm", 168.93422},
{"Yb", 173.054},
{"Lu", 174.9668},
{"Hf", 178.49},
{"Ta", 180.94788},
{"W", 183.84},
{"Re", 186.207},
{"Os", 190.23},
{"Ir", 192.217},
{"Pt", 195.084},
{"Au", 196.966569},
{"Hg", 200.592},
{"Tl", 204.38},
{"Pb", 207.2},
{"Bi", 208.98040},
{"Po", 209},
{"At", 210},
{"Rn", 222},
{"Fr", 223},
{"Ra", 226},
{"Ac", 227},
{"Th", 232.0377},
{"Pa", 231.03588},
{"U", 238.02891},
{"Np", 237},
{"Pu", 244},
{"Am", 243},
{"Cm", 247},
{"Bk", 247},
{"Cf", 251},
{"Es", 252},
{"Fm", 257},
{"Uue", 315},
{"Ubn", 299},
};
double evaluate(std::string s) {
s += '[';
double sum = 0.0;
std::string symbol;
std::string number;
for (auto c : s) {
if ('@' <= c && c <= '[') {
// @, A-Z
int n = 1;
if (number != "") {
n = stoi(number);
}
if (symbol != "") {
sum += atomicMass[symbol] * n;
}
if (c == '[') {
break;
}
symbol = c;
number = "";
} else if ('a' <= c && c <= 'z') {
symbol += c;
} else if ('0' <= c && c <= '9') {
number += c;
} else {
std::string msg = "Unexpected symbol ";
msg += c;
msg += " in molecule";
throw std::runtime_error(msg);
}
}
return sum;
}
std::string replaceFirst(const std::string &text, const std::string &search, const std::string &replace) {
auto pos = text.find(search);
if (pos == std::string::npos) {
return text;
}
auto beg = text.substr(0, pos);
auto end = text.substr(pos + search.length());
return beg + replace + end;
}
std::string replaceParens(std::string s) {
char letter = 'a';
while (true) {
auto start = s.find("(");
if (start == std::string::npos) {
break;
}
for (size_t i = start + 1; i < s.length(); i++) {
if (s[i] == ')') {
auto expr = s.substr(start + 1, i - start - 1);
std::string symbol = "@";
symbol += letter;
auto search = s.substr(start, i + 1 - start);
s = replaceFirst(s, search, symbol);
atomicMass[symbol] = evaluate(expr);
letter++;
break;
}
if (s[i] == '(') {
start = i;
continue;
}
}
}
return s;
}
int main() {
std::vector<std::string> molecules = {
"H", "H2", "H2O", "H2O2", "(HO)2", "Na2SO4", "C6H12",
"COOH(C(CH3)2)3CH3", "C6H4O2(OH)4", "C27H46O", "Uue"
};
for (auto molecule : molecules) {
auto mass = evaluate(replaceParens(molecule));
std::cout << std::setw(17) << molecule << " -> " << std::setw(7) << std::fixed << std::setprecision(3) << mass << '\n';
}
return 0;
}
- Output:
H -> 1.008
H2 -> 2.016
H2O -> 18.015
H2O2 -> 34.014
(HO)2 -> 34.014
Na2SO4 -> 142.036
C6H12 -> 84.162
COOH(C(CH3)2)3CH3 -> 186.295
C6H4O2(OH)4 -> 176.124
C27H46O -> 386.664
Uue -> 315.000
CoffeeScript
No Regular Expression
ATOMIC_MASS = {H:1.008,C:12.011,O:15.999,Na:22.98976928,S:32.06,Uue:315}
molar_mass = (s) ->
result = ''
i = 0
member = (a,c) -> a <= s[i] <= c
next = ->
i += 1
s[i-1]
while i < s.length
if s[i] == '(' then result += '+' + next()
else if s[i] == ')' then result += next()
else if member '0','9'
result += '*'
result += next() while member '0','9'
else if member 'A','Z'
name = next()
name += next() while member 'a','z'
result += '+' + ATOMIC_MASS[name]
parseFloat eval(result).toFixed 3
assert 1.008, molar_mass 'H'
assert 2.016, molar_mass 'H2'
assert 18.015, molar_mass 'H2O'
assert 34.014, molar_mass 'H2O2'
assert 34.014, molar_mass '(HO)2'
assert 142.036, molar_mass 'Na2SO4'
assert 84.162, molar_mass 'C6H12'
assert 186.295, molar_mass 'COOH(C(CH3)2)3CH3'
assert 176.124, molar_mass 'C6H4O2(OH)4' # Vitamin C
assert 386.664, molar_mass 'C27H46O' # Cholesterol
assert 315, molar_mass 'Uue'
Regular Expression
ATOMIC_MASS = {H:1.008,C:12.011,O:15.999,Na:22.98976928,S:32.06,Uue:315}
mul = (match, p1, offset, string) -> '*' + p1
add = (match, p1, offset, string) ->
if p1 == '(' then return '+' + p1
"+#{ATOMIC_MASS[p1]}"
molar_mass = (s) ->
s = s.replace /(\d+)/g, mul
s = s.replace /([A-Z][a-z]{0,2}|\()/g, add
parseFloat(eval(s).toFixed(3))
assert 1.008, molar_mass('H')
assert 2.016, molar_mass('H2')
assert 18.015, molar_mass('H2O')
assert 34.014, molar_mass('H2O2')
assert 34.014, molar_mass('(HO)2')
assert 142.036, molar_mass('Na2SO4')
assert 84.162, molar_mass('C6H12')
assert 186.295, molar_mass('COOH(C(CH3)2)3CH3')
assert 176.124, molar_mass('C6H4O2(OH)4') # Vitamin C
assert 386.664, molar_mass('C27H46O') # Cholesterol
assert 315, molar_mass('Uue')
D
import std.array;
import std.conv;
import std.format;
import std.stdio;
import std.string;
double[string] atomicMass;
static this() {
atomicMass = [
"H": 1.008,
"He": 4.002602,
"Li": 6.94,
"Be": 9.0121831,
"B": 10.81,
"C": 12.011,
"N": 14.007,
"O": 15.999,
"F": 18.998403163,
"Ne": 20.1797,
"Na": 22.98976928,
"Mg": 24.305,
"Al": 26.9815385,
"Si": 28.085,
"P": 30.973761998,
"S": 32.06,
"Cl": 35.45,
"Ar": 39.948,
"K": 39.0983,
"Ca": 40.078,
"Sc": 44.955908,
"Ti": 47.867,
"V": 50.9415,
"Cr": 51.9961,
"Mn": 54.938044,
"Fe": 55.845,
"Co": 58.933194,
"Ni": 58.6934,
"Cu": 63.546,
"Zn": 65.38,
"Ga": 69.723,
"Ge": 72.630,
"As": 74.921595,
"Se": 78.971,
"Br": 79.904,
"Kr": 83.798,
"Rb": 85.4678,
"Sr": 87.62,
"Y": 88.90584,
"Zr": 91.224,
"Nb": 92.90637,
"Mo": 95.95,
"Ru": 101.07,
"Rh": 102.90550,
"Pd": 106.42,
"Ag": 107.8682,
"Cd": 112.414,
"In": 114.818,
"Sn": 118.710,
"Sb": 121.760,
"Te": 127.60,
"I": 126.90447,
"Xe": 131.293,
"Cs": 132.90545196,
"Ba": 137.327,
"La": 138.90547,
"Ce": 140.116,
"Pr": 140.90766,
"Nd": 144.242,
"Pm": 145,
"Sm": 150.36,
"Eu": 151.964,
"Gd": 157.25,
"Tb": 158.92535,
"Dy": 162.500,
"Ho": 164.93033,
"Er": 167.259,
"Tm": 168.93422,
"Yb": 173.054,
"Lu": 174.9668,
"Hf": 178.49,
"Ta": 180.94788,
"W": 183.84,
"Re": 186.207,
"Os": 190.23,
"Ir": 192.217,
"Pt": 195.084,
"Au": 196.966569,
"Hg": 200.592,
"Tl": 204.38,
"Pb": 207.2,
"Bi": 208.98040,
"Po": 209,
"At": 210,
"Rn": 222,
"Fr": 223,
"Ra": 226,
"Ac": 227,
"Th": 232.0377,
"Pa": 231.03588,
"U": 238.02891,
"Np": 237,
"Pu": 244,
"Am": 243,
"Cm": 247,
"Bk": 247,
"Cf": 251,
"Es": 252,
"Fm": 257,
"Uue": 315,
"Ubn": 299,
];
}
double evaluate(string s) {
s ~= "["; // add end of string marker
double sum = 0.0;
string symbol, number;
for (int i = 0; i < s.length; ++i) {
auto c = s[i];
if (c >= '@' && c <= '[') {
// @, A-Z, [
int n = 1;
if (number != "") {
n = to!int(number);
}
if (symbol != "") {
sum += atomicMass[symbol] * n;
}
if (c == '[') {
break;
}
symbol = c.to!string;
number = "";
} else if (c >= 'a' && c <= 'z') {
symbol ~= c;
} else if (c >= '0' && c <= '9') {
number ~= c;
} else {
throw new Exception("Unexpected symbol " ~ c ~ " in molecule");
}
}
return sum;
}
string replaceParens(string s) {
char letter = 'a';
while (true) {
auto start = s.indexOf('(');
if (start == -1) {
break;
}
restart:
for (auto i = start + 1; i < s.length; ++i) {
if (s[i] == ')') {
auto expr = s[start + 1 .. i];
auto symbol = format("@%c", letter);
s = s.replaceFirst(s[start .. i + 1], symbol);
atomicMass[symbol] = evaluate(expr);
letter++;
break;
}
if (s[i] == '(') {
start = i;
continue restart;
}
}
}
return s;
}
void main() {
auto molecules = [
"H", "H2", "H2O", "H2O2", "(HO)2", "Na2SO4", "C6H12",
"COOH(C(CH3)2)3CH3", "C6H4O2(OH)4", "C27H46O", "Uue"
];
foreach (molecule; molecules) {
auto mass = evaluate(replaceParens(molecule));
writefln("%17s -> %7.3f", molecule, mass);
}
writeln(atomicMass);
}
- Output:
H -> 1.008
H2 -> 2.016
H2O -> 18.015
H2O2 -> 34.014
(HO)2 -> 34.014
Na2SO4 -> 142.036
C6H12 -> 84.162
COOH(C(CH3)2)3CH3 -> 186.295
C6H4O2(OH)4 -> 176.124
C27H46O -> 386.664
Uue -> 315.000
Delphi
program ChemicalCalculator;
{$APPTYPE CONSOLE}
{$R *.res}
uses
System.SysUtils,
System.Generics.Collections;
{$I AtomicMass.inc }
type
TAtomicMass = class(TDictionary<string, Double>)
public
constructor Create(Keys: array of string; Values: array of Double); overload;
end;
{ TAtomicMass }
constructor TAtomicMass.Create(Keys: array of string; Values: array of Double);
var
i: Integer;
begin
inherited Create;
Assert(length(Keys) = Length(Values), 'Keys and values must have the same size');
if Length(Keys) = 0 then
exit;
for i := 0 to High(Keys) do
Add(Keys[i], Values[i]);
end;
var
AtomicMassData: TAtomicMass;
function Evaluate(s: string): Double;
var
sum: Double;
symbol: string;
number: string;
c: char;
i, n: Integer;
begin
s := s + '[';
symbol := '';
number := '';
for i := 1 to s.Length do
begin
c := s[i];
if ('@' <= c) and (c <= '[') then
begin
n := 1;
if not number.IsEmpty then
n := StrToInt(number);
if not symbol.IsEmpty then
sum := sum + AtomicMassData[symbol] * n;
if c = '[' then
Break;
symbol := c;
number := '';
Continue;
end;
if ('a' <= c) and (c <= 'z') then
begin
symbol := symbol + c;
Continue;
end;
if ('0' <= c) and (c <= '9') then
begin
number := number + c;
Continue;
end;
raise Exception.Create('Unexpected symbol ' + c + ' in molecule');
end;
Result := sum;
end;
function ReplaceFirst(text, search, replace: string): string;
var
pos: Integer;
begin
pos := text.IndexOf(search);
if (pos < 0) then
Exit(text);
Result := text.Substring(0, pos) + replace + text.Substring(pos + search.Length);
end;
function ReplaceParens(s: string): string;
var
letter: Char;
start: Integer;
i: Integer;
expr, symbol: string;
begin
letter := 's';
while True do
begin
start := s.IndexOf('(');
if (start = -1) then
Break;
for i := start + 1 to s.Length - 1 do
begin
if s[i + 1] = ')' then
begin
expr := s.Substring(start + 1, i - start - 1);
symbol := '@' + letter;
s := ReplaceFirst(s, s.Substring(start, i + 1 - start), symbol);
if not (AtomicMassData.ContainsKey(symbol)) then
AtomicMassData.Add(symbol, Evaluate(expr))
else
AtomicMassData[symbol] := Evaluate(expr);
inc(letter);
Break;
end;
if (s[i + 1] = '(') then
start := i;
end;
end;
Result := s;
end;
var
molecules: array of string;
i: Integer;
mass: Double;
begin
molecules := ['H', 'H2', 'H2O', 'H2O2', '(HO)2', 'Na2SO4', 'C6H12',
'COOH(C(CH3)2)3CH3', 'C6H4O2(OH)4', 'C27H46O', 'Uue'];
AtomicMassData := TAtomicMass.Create(ATOMIC_MASS_SYMBOL, ATOMIC_MASS_VALUE);
for i := 0 to 10 do
begin
mass := Evaluate(ReplaceParens(molecules[i]));
Writeln(format('%17s -> %7s', [molecules[i], FormatFloat('####.000',mass)]));
end;
AtomicMassData.Free;
readln;
end.
Include file with Atomic Mass Constants (AtomicMass.inc).
const
ATOMIC_MASS_SIZE = 101;
ATOMIC_MASS_SYMBOL: array[0..ATOMIC_MASS_SIZE - 1] of string = ('H', 'He',
'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S',
'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu',
'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo',
'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba',
'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm',
'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb',
'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am',
'Cm', 'Bk', 'Cf', 'Es', 'Fm', 'Uue', 'Ubn');
ATOMIC_MASS_VALUE: array[0..ATOMIC_MASS_SIZE - 1] of double = (1.008, 4.002602,
6.94, 9.0121831, 10.81, 12.011, 14.007, 15.999, 18.998403163, 20.1797,
22.98976928, 24.305, 26.9815385, 28.085, 30.973761998, 32.06, 35.45, 39.948,
39.0983, 40.078, 44.955908, 47.867, 50.9415, 51.9961, 54.938044, 55.845,
58.933194, 58.6934, 63.546, 65.38, 69.723, 72.630, 74.921595, 78.971, 79.904,
83.798, 85.4678, 87.62, 88.90584, 91.224, 92.90637, 95.95, 101.07, 102.90550,
106.42, 107.8682, 112.414, 114.818, 118.710, 121.760, 127.60, 126.90447,
131.293, 132.90545196, 137.327, 138.90547, 140.116, 140.90766, 144.242, 145,
150.36, 151.964, 157.25, 158.92535, 162.500, 164.93033, 167.259, 168.93422,
173.054, 174.9668, 178.49, 180.94788, 183.84, 186.207, 190.23, 192.217,
195.084, 196.966569, 200.592, 204.38, 207.2, 208.98040, 209, 210, 222, 223,
226, 227, 232.0377, 231.03588, 238.02891, 237, 244, 243, 247, 247, 251, 252,
257, 315, 299);
Factor
USING: assocs compiler.units definitions grouping infix.parser
infix.private kernel math.functions math.parser multiline
peg.ebnf qw sequences splitting strings words words.constant ;
IN: rosetta-code.chemical-calculator
<< ! Do the stuff inside << ... >> at parse time.
HEREDOC: END
H 1.008 He 4.002602 Li 6.94
Be 9.0121831 B 10.81 C 12.011
N 14.007 O 15.999 F 18.998403163
Ne 20.1797 Na 22.98976928 Mg 24.305
Al 26.9815385 Si 28.085 P 30.973761998
S 32.06 Cl 35.45 Ar 39.948
K 39.0983 Ca 40.078 Sc 44.955908
Ti 47.867 V 50.9415 Cr 51.9961
Mn 54.938044 Fe 55.845 Co 58.933194
Ni 58.6934 Cu 63.546 Zn 65.38
Ga 69.723 Ge 72.630 As 74.921595
Se 78.971 Br 79.904 Kr 83.798
Rb 85.4678 Sr 87.62 Y 88.90584
Zr 91.224 Nb 92.90637 Mo 95.95
Ru 101.07 Rh 102.90550 Pd 106.42
Ag 107.8682 Cd 112.414 In 114.818
Sn 118.710 Sb 121.760 Te 127.60
I 126.90447 Xe 131.293 Cs 132.90545196
Ba 137.327 La 138.90547 Ce 140.116
Pr 140.90766 Nd 144.242 Pm 145
Sm 150.36 Eu 151.964 Gd 157.25
Tb 158.92535 Dy 162.500 Ho 164.93033
Er 167.259 Tm 168.93422 Yb 173.054
Lu 174.9668 Hf 178.49 Ta 180.94788
W 183.84 Re 186.207 Os 190.23
Ir 192.217 Pt 195.084 Au 196.966569
Hg 200.592 Tl 204.38 Pb 207.2
Bi 208.98040 Po 209 At 210
Rn 222 Fr 223 Ra 226
Ac 227 Th 232.0377 Pa 231.03588
U 238.02891 Np 237 Pu 244
Am 243 Cm 247 Bk 247
Cf 251 Es 252 Fm 257
END
! Make constants from the pairs in the above string.
" \n" split harvest 2 <groups> [
first2 [
[ "rosetta-code.chemical-calculator" create-word ] dip
string>number define-constant
] 2curry with-compilation-unit
] each
>>
! Evaluate a string like "+C+O+O+H+(+C+(+C+H*3)*2)*3+C+H*3"
! Note that the infix vocabulary can work with the constants
! defined above.
: eval-infix ( seq -- n )
build-infix-ast infix-codegen prepare-operand call( -- x ) ;
! A grammar to put a + before every element/left paren and a *
! before every number and then evaluate the expression.
EBNF: molar-mass [=[
number = [0-9]+ => [[ "" like "*" prepend ]]
elt = [A-Z] [a-z]? [a-z]? => [[ sift "" like "+" prepend ]]
lparen = "(" => [[ "" like "+" prepend ]]
any = . => [[ 1string ]]
mass = (elt|number|lparen|any)+ => [[ concat eval-infix ]]
]=]
! assert= doesn't work due to floating point weirdness.
ERROR: failed-assertion expected +/- got ;
: approx-assert= ( x y epsilon -- )
3dup ~ [ 3drop ] [ swap failed-assertion ] if ;
: chemical-calculator-demo ( -- )
{
{ 1.008 "H" }
{ 2.016 "H2" }
{ 18.015 "H2O" }
{ 142.03553856 "Na2SO4" }
{ 84.16200000000001 "C6H12" }
{ 186.295 "COOH(C(CH3)2)3CH3" }
} [ molar-mass 1e-5 approx-assert= ] assoc-each ;
MAIN: chemical-calculator-demo
No assertion errors.
Fōrmulæ
Fōrmulæ programs are not textual, visualization/edition of programs is done showing/manipulating structures but not text. Moreover, there can be multiple visual representations of the same program. Even though it is possible to have textual representation —i.e. XML, JSON— they are intended for storage and transfer purposes more than visualization and edition.
Programs in Fōrmulæ are created/edited online in its website.
In this page you can see and run the program(s) related to this task and their results. You can also change either the programs or the parameters they are called with, for experimentation, but remember that these programs were created with the main purpose of showing a clear solution of the task, and they generally lack any kind of validation.
Solution
Fōrmulæ has a module for chemistry. Notice that it is not a library, it effectively adds chemical elements as first class citizens to the language, and useful functions that operate with them, for example, to get their atomic masses.
There is an expression for a homonuclear compound, a compound made from the union of several atoms of the same element, such as O2
There is also an expression for a heteronuclear compound, a compound made from the union of several atoms of different elements, such as NaCl
Notes
- The Tag(Expression) expression retrieves the tag of an expression. For example, when it is called on an homonuclear compound expression, it retrieves the string expression representing the string "Chemistry.HomonuclearCompound"
- The |Expression| retrieves the cardinality of the expression, this is, the number of subexpressions it has. If the expression is a heteronuclear compound it gives the number of elements being composed.
- If the expression given as parameter is a heteronuclear compound expression, the molar mass is the sum of the molar masses of each component. Note that this function is recursively called.
- If the expression given as parameter is a homonuclear compound expression, the molar mass is the product of the number of the group (the second component) and the molar mass of the expression (the first component). Note that this function is recursively called.
- Elsewhere, the result is the call of the GetAtomicMass(Expression) with the expression given as parameter.
Test cases
Using it symbolically
Fōrmulæ is a symbolic language. Although chemical elements expressions are intended to be used to create chemical formulae, other expressions can be used, specially symbols, as in the following examples:
Example 1. Using a symbol to denote and unspecified number of repetitions in a homonuclear compound expression. For this exercise, n is a free symbol (a symbol with no associated value).
Example 2. Using a symbol to denote an unspecified chemical element. For this exercise, X is a free symbol (a symbol with no associated value).
Example 3. Using symbols to denote an unspecified chemical element and an unspecified number of repetitions. For this exercise, X and n are free symbols (symbols with no associated values).
Example 4. Using symbols to denote different unspecified chemical elements. For this exercise, X, Y and Z are free symbols (symbols with no associated values).
Example 5. Other combinations. For this exercise, X, Y, Z, n and m are free symbols (symbols with no associated values).
Go
This doesn't use regular expressions, RPN or eval (which Go doesn't have). It's just a simple molar mass evaluator written from scratch.
package main
import (
"fmt"
"strconv"
"strings"
)
var atomicMass = map[string]float64{
"H": 1.008,
"He": 4.002602,
"Li": 6.94,
"Be": 9.0121831,
"B": 10.81,
"C": 12.011,
"N": 14.007,
"O": 15.999,
"F": 18.998403163,
"Ne": 20.1797,
"Na": 22.98976928,
"Mg": 24.305,
"Al": 26.9815385,
"Si": 28.085,
"P": 30.973761998,
"S": 32.06,
"Cl": 35.45,
"Ar": 39.948,
"K": 39.0983,
"Ca": 40.078,
"Sc": 44.955908,
"Ti": 47.867,
"V": 50.9415,
"Cr": 51.9961,
"Mn": 54.938044,
"Fe": 55.845,
"Co": 58.933194,
"Ni": 58.6934,
"Cu": 63.546,
"Zn": 65.38,
"Ga": 69.723,
"Ge": 72.630,
"As": 74.921595,
"Se": 78.971,
"Br": 79.904,
"Kr": 83.798,
"Rb": 85.4678,
"Sr": 87.62,
"Y": 88.90584,
"Zr": 91.224,
"Nb": 92.90637,
"Mo": 95.95,
"Ru": 101.07,
"Rh": 102.90550,
"Pd": 106.42,
"Ag": 107.8682,
"Cd": 112.414,
"In": 114.818,
"Sn": 118.710,
"Sb": 121.760,
"Te": 127.60,
"I": 126.90447,
"Xe": 131.293,
"Cs": 132.90545196,
"Ba": 137.327,
"La": 138.90547,
"Ce": 140.116,
"Pr": 140.90766,
"Nd": 144.242,
"Pm": 145,
"Sm": 150.36,
"Eu": 151.964,
"Gd": 157.25,
"Tb": 158.92535,
"Dy": 162.500,
"Ho": 164.93033,
"Er": 167.259,
"Tm": 168.93422,
"Yb": 173.054,
"Lu": 174.9668,
"Hf": 178.49,
"Ta": 180.94788,
"W": 183.84,
"Re": 186.207,
"Os": 190.23,
"Ir": 192.217,
"Pt": 195.084,
"Au": 196.966569,
"Hg": 200.592,
"Tl": 204.38,
"Pb": 207.2,
"Bi": 208.98040,
"Po": 209,
"At": 210,
"Rn": 222,
"Fr": 223,
"Ra": 226,
"Ac": 227,
"Th": 232.0377,
"Pa": 231.03588,
"U": 238.02891,
"Np": 237,
"Pu": 244,
"Am": 243,
"Cm": 247,
"Bk": 247,
"Cf": 251,
"Es": 252,
"Fm": 257,
"Uue": 315,
"Ubn": 299,
}
func replaceParens(s string) string {
var letter byte = 'a'
for {
start := strings.IndexByte(s, '(')
if start == -1 {
break
}
restart:
for i := start + 1; i < len(s); i++ {
if s[i] == ')' {
expr := s[start+1 : i]
symbol := fmt.Sprintf("@%c", letter)
s = strings.Replace(s, s[start:i+1], symbol, 1)
atomicMass[symbol] = evaluate(expr)
letter++
break
}
if s[i] == '(' {
start = i
goto restart
}
}
}
return s
}
func evaluate(s string) float64 {
s += string('[') // add end of string marker
var symbol, number string
sum := 0.0
for i := 0; i < len(s); i++ {
c := s[i]
switch {
case c >= '@' && c <= '[': // @, A-Z, [
n := 1
if number != "" {
n, _ = strconv.Atoi(number)
}
if symbol != "" {
sum += atomicMass[symbol] * float64(n)
}
if c == '[' {
break
}
symbol = string(c)
number = ""
case c >= 'a' && c <= 'z':
symbol += string(c)
case c >= '0' && c <= '9':
number += string(c)
default:
panic(fmt.Sprintf("Unexpected symbol %c in molecule", c))
}
}
return sum
}
func main() {
molecules := []string{
"H", "H2", "H2O", "H2O2", "(HO)2", "Na2SO4", "C6H12", "COOH(C(CH3)2)3CH3",
"C6H4O2(OH)4", "C27H46O", "Uue",
}
for _, molecule := range molecules {
mass := evaluate(replaceParens(molecule))
fmt.Printf("%17s -> %7.3f\n", molecule, mass)
}
}
- Output:
H -> 1.008
H2 -> 2.016
H2O -> 18.015
H2O2 -> 34.014
(HO)2 -> 34.014
Na2SO4 -> 142.036
C6H12 -> 84.162
COOH(C(CH3)2)3CH3 -> 186.295
C6H4O2(OH)4 -> 176.124
C27H46O -> 386.664
Uue -> 315.000
Groovy
import java.util.regex.Pattern
class ChemicalCalculator {
private static final Map<String, Double> ATOMIC_MASS = new HashMap<>()
static {
ATOMIC_MASS.put("H", 1.008)
ATOMIC_MASS.put("He", 4.002602)
ATOMIC_MASS.put("Li", 6.94)
ATOMIC_MASS.put("Be", 9.0121831)
ATOMIC_MASS.put("B", 10.81)
ATOMIC_MASS.put("C", 12.011)
ATOMIC_MASS.put("N", 14.007)
ATOMIC_MASS.put("O", 15.999)
ATOMIC_MASS.put("F", 18.998403163)
ATOMIC_MASS.put("Ne", 20.1797)
ATOMIC_MASS.put("Na", 22.98976928)
ATOMIC_MASS.put("Mg", 24.305)
ATOMIC_MASS.put("Al", 26.9815385)
ATOMIC_MASS.put("Si", 28.085)
ATOMIC_MASS.put("P", 30.973761998)
ATOMIC_MASS.put("S", 32.06)
ATOMIC_MASS.put("Cl", 35.45)
ATOMIC_MASS.put("Ar", 39.948)
ATOMIC_MASS.put("K", 39.0983)
ATOMIC_MASS.put("Ca", 40.078)
ATOMIC_MASS.put("Sc", 44.955908)
ATOMIC_MASS.put("Ti", 47.867)
ATOMIC_MASS.put("V", 50.9415)
ATOMIC_MASS.put("Cr", 51.9961)
ATOMIC_MASS.put("Mn", 54.938044)
ATOMIC_MASS.put("Fe", 55.845)
ATOMIC_MASS.put("Co", 58.933194)
ATOMIC_MASS.put("Ni", 58.6934)
ATOMIC_MASS.put("Cu", 63.546)
ATOMIC_MASS.put("Zn", 65.38)
ATOMIC_MASS.put("Ga", 69.723)
ATOMIC_MASS.put("Ge", 72.630)
ATOMIC_MASS.put("As", 74.921595)
ATOMIC_MASS.put("Se", 78.971)
ATOMIC_MASS.put("Br", 79.904)
ATOMIC_MASS.put("Kr", 83.798)
ATOMIC_MASS.put("Rb", 85.4678)
ATOMIC_MASS.put("Sr", 87.62)
ATOMIC_MASS.put("Y", 88.90584)
ATOMIC_MASS.put("Zr", 91.224)
ATOMIC_MASS.put("Nb", 92.90637)
ATOMIC_MASS.put("Mo", 95.95)
ATOMIC_MASS.put("Ru", 101.07)
ATOMIC_MASS.put("Rh", 102.90550)
ATOMIC_MASS.put("Pd", 106.42)
ATOMIC_MASS.put("Ag", 107.8682)
ATOMIC_MASS.put("Cd", 112.414)
ATOMIC_MASS.put("In", 114.818)
ATOMIC_MASS.put("Sn", 118.710)
ATOMIC_MASS.put("Sb", 121.760)
ATOMIC_MASS.put("Te", 127.60)
ATOMIC_MASS.put("I", 126.90447)
ATOMIC_MASS.put("Xe", 131.293)
ATOMIC_MASS.put("Cs", 132.90545196)
ATOMIC_MASS.put("Ba", 137.327)
ATOMIC_MASS.put("La", 138.90547)
ATOMIC_MASS.put("Ce", 140.116)
ATOMIC_MASS.put("Pr", 140.90766)
ATOMIC_MASS.put("Nd", 144.242)
ATOMIC_MASS.put("Pm", 145.0)
ATOMIC_MASS.put("Sm", 150.36)
ATOMIC_MASS.put("Eu", 151.964)
ATOMIC_MASS.put("Gd", 157.25)
ATOMIC_MASS.put("Tb", 158.92535)
ATOMIC_MASS.put("Dy", 162.500)
ATOMIC_MASS.put("Ho", 164.93033)
ATOMIC_MASS.put("Er", 167.259)
ATOMIC_MASS.put("Tm", 168.93422)
ATOMIC_MASS.put("Yb", 173.054)
ATOMIC_MASS.put("Lu", 174.9668)
ATOMIC_MASS.put("Hf", 178.49)
ATOMIC_MASS.put("Ta", 180.94788)
ATOMIC_MASS.put("W", 183.84)
ATOMIC_MASS.put("Re", 186.207)
ATOMIC_MASS.put("Os", 190.23)
ATOMIC_MASS.put("Ir", 192.217)
ATOMIC_MASS.put("Pt", 195.084)
ATOMIC_MASS.put("Au", 196.966569)
ATOMIC_MASS.put("Hg", 200.592)
ATOMIC_MASS.put("Tl", 204.38)
ATOMIC_MASS.put("Pb", 207.2)
ATOMIC_MASS.put("Bi", 208.98040)
ATOMIC_MASS.put("Po", 209.0)
ATOMIC_MASS.put("At", 210.0)
ATOMIC_MASS.put("Rn", 222.0)
ATOMIC_MASS.put("Fr", 223.0)
ATOMIC_MASS.put("Ra", 226.0)
ATOMIC_MASS.put("Ac", 227.0)
ATOMIC_MASS.put("Th", 232.0377)
ATOMIC_MASS.put("Pa", 231.03588)
ATOMIC_MASS.put("U", 238.02891)
ATOMIC_MASS.put("Np", 237.0)
ATOMIC_MASS.put("Pu", 244.0)
ATOMIC_MASS.put("Am", 243.0)
ATOMIC_MASS.put("Cm", 247.0)
ATOMIC_MASS.put("Bk", 247.0)
ATOMIC_MASS.put("Cf", 251.0)
ATOMIC_MASS.put("Es", 252.0)
ATOMIC_MASS.put("Fm", 257.0)
ATOMIC_MASS.put("Uue", 315.0)
ATOMIC_MASS.put("Ubn", 299.0)
}
private static double evaluate(String s) {
String sym = s + "["
double sum = 0.0
StringBuilder symbol = new StringBuilder()
String number = ""
for (int i = 0; i < sym.length(); ++i) {
char c = sym.charAt(i)
if (('@' as char) <= c && c <= ('[' as char)) {
// @, A-Z, [
int n = 1
if (!number.isEmpty()) {
n = Integer.parseInt(number)
}
if (symbol.length() > 0) {
sum += ATOMIC_MASS.getOrDefault(symbol.toString(), 0.0) * n
}
if (c == '[' as char) {
break
}
symbol = new StringBuilder(String.valueOf(c))
number = ""
} else if (('a' as char) <= c && c <= ('z' as char)) {
symbol.append(c)
} else if (('0' as char) <= c && c <= ('9' as char)) {
number += c
} else {
throw new RuntimeException("Unexpected symbol " + c + " in molecule")
}
}
return sum
}
private static String replaceParens(String s) {
char letter = 'a'
String si = s
while (true) {
int start = si.indexOf('(')
if (start == -1) {
break
}
for (int i = start + 1; i < si.length(); ++i) {
if (si.charAt(i) == (')' as char)) {
String expr = si.substring(start + 1, i)
String symbol = "@" + letter
String pattern = Pattern.quote(si.substring(start, i + 1))
si = si.replaceFirst(pattern, symbol)
ATOMIC_MASS.put(symbol, evaluate(expr))
letter++
break
}
if (si.charAt(i) == ('(' as char)) {
start = i
}
}
}
return si
}
static void main(String[] args) {
List<String> molecules = [
"H", "H2", "H2O", "H2O2", "(HO)2", "Na2SO4", "C6H12",
"COOH(C(CH3)2)3CH3", "C6H4O2(OH)4", "C27H46O", "Uue"
]
for (String molecule : molecules) {
double mass = evaluate(replaceParens(molecule))
printf("%17s -> %7.3f\n", molecule, mass)
}
}
}
- Output:
H -> 1.008
H2 -> 2.016
H2O -> 18.015
H2O2 -> 34.014
(HO)2 -> 34.014
Na2SO4 -> 142.036
C6H12 -> 84.162
COOH(C(CH3)2)3CH3 -> 186.295
C6H4O2(OH)4 -> 176.124
C27H46O -> 386.664
Uue -> 315.000
Haskell
Create a set of parsers for molecular formulae and their subparts. The parsers maintain a running total of the mass parsed so far. Use a Reader monad to store a map from atom names to their masses. The contents of the map are read from the file chemcalc_masses.in, not shown here.
import Control.Monad (forM_)
import Control.Monad.Reader (Reader, ask, runReader)
import Data.Bifunctor (first)
import Data.Map (Map)
import qualified Data.Map as M
import Data.Void (Void)
import System.Environment (getArgs)
import System.IO (IOMode(ReadMode), withFile)
import System.IO.Strict (hGetContents)
import Text.Megaparsec (ParsecT, (<|>), between, errorBundlePretty, getOffset,
many, option, runParserT, some, setOffset)
import Text.Megaparsec.Char (char, lowerChar, upperChar)
import Text.Megaparsec.Char.Lexer (decimal)
import Text.Printf (printf)
type Masses = Map String Double
type ChemParser = ParsecT Void String (Reader Masses) Double
-- Parse the formula of a molecule, returning the latter's total mass.
molecule :: ChemParser
molecule = sum <$> some (atomGroup <|> atom)
-- Parse an atom group, optionally followed by its count, returning its total
-- mass.
atomGroup :: ChemParser
atomGroup = mul <$> between (char '(') (char ')') molecule <*> option 1 decimal
-- Parse an atom name, optionally followed by a count, returning its total mass.
atom :: ChemParser
atom = mul <$> atomMass <*> option 1 decimal
-- Parse an atom name, returning its mass. Fail if the name is unknown.
atomMass :: ChemParser
atomMass = do
off <- getOffset
masses <- ask
atomName <- (:) <$> upperChar <*> many lowerChar
case M.lookup atomName masses of
Nothing -> setOffset off >> fail "invalid atom name starting here"
Just mass -> return mass
-- Given a molecular formula and a map from atom names to their masses, return
-- the the total molar mass, or an error message if the formula can't be parsed.
molarMass :: String -> String -> Masses -> Either String Double
molarMass file formula = first errorBundlePretty . runChemParser
where runChemParser = runReader (runParserT molecule file formula)
-- Read from a file the map from atom names to their masses.
getMasses :: FilePath -> IO Masses
getMasses path = withFile path ReadMode (fmap read . hGetContents)
mul :: Double -> Int -> Double
mul s n = s * fromIntegral n
main :: IO ()
main = do
masses <- getMasses "chemcalc_masses.in"
molecs <- getArgs
forM_ molecs $ \molec -> do
printf "%-20s" molec
case molarMass "<stdin>" molec masses of
Left err -> printf "\n%s" err
Right mass -> printf " %.4f\n" mass
- Output:
H 1.0080 H2 2.0160 H2O 18.0150 H2O2 34.0140 (HO)2 34.0140 Na2SO4 142.0355 C6H12 84.1620 COOH(C(CH3)2)3CH3 186.2950 C6H4O2(OH)4 176.1240 C27H46O 386.6640 Uue 315.0000 (HOz)2 <stdin>:1:3: | 1 | (HOz)2 | ^ invalid atom name starting here
J
This could be done a bit more concisely, but it's not clear that that would be an advantage here.
do{{)n
H: 1.008, He: 4.002602, Li: 6.94, Be: 9.0121831,
B: 10.81, C: 12.011, N: 14.007, O: 15.999,
F: 18.998403163, Ne: 20.1797, Na: 22.98976928, Mg: 24.305,
Al: 26.9815385, Si: 28.085, P: 30.973761998, S: 32.06,
Cl: 35.45, K: 39.0983, Ar: 39.948, Ca: 40.078,
Sc: 44.955908, Ti: 47.867, V: 50.9415, Cr: 51.9961,
Mn: 54.938044, Fe: 55.845, Ni: 58.6934, Co: 58.933194,
Cu: 63.546, Zn: 65.38, Ga: 69.723, Ge: 72.63,
As: 74.921595, Se: 78.971, Br: 79.904, Kr: 83.798,
Rb: 85.4678, Sr: 87.62, Y: 88.90584, Zr: 91.224,
Nb: 92.90637, Mo: 95.95, Ru: 101.07, Rh: 102.9055,
Pd: 106.42, Ag: 107.8682, Cd: 112.414, In: 114.818,
Sn: 118.71, Sb: 121.76, I: 126.90447, Te: 127.6,
Xe: 131.293, Cs: 132.90545196, Ba: 137.327, La: 138.90547,
Ce: 140.116, Pr: 140.90766, Nd: 144.242, Pm: 145,
Sm: 150.36, Eu: 151.964, Gd: 157.25, Tb: 158.92535,
Dy: 162.5, Ho: 164.93033, Er: 167.259, Tm: 168.93422,
Yb: 173.054, Lu: 174.9668, Hf: 178.49, Ta: 180.94788,
W: 183.84, Re: 186.207, Os: 190.23, Ir: 192.217,
Pt: 195.084, Au: 196.966569, Hg: 200.592, Tl: 204.38,
Pb: 207.2, Bi: 208.9804, Po: 209, At: 210,
Rn: 222, Fr: 223, Ra: 226, Ac: 227,
Pa: 231.03588, Th: 232.0377, Np: 237, U: 238.02891,
Am: 243, Pu: 244, Cm: 247, Bk: 247,
Cf: 251, Es: 252, Fm: 257, Ubn: 299,
Uue: 315
}} rplc ':';'=:'; ',';'['; LF;''
NB. 0: punctuation, 1: numeric, 2: upper case, 3: lower case
ctyp=: e.&'0123456789' + (2*]~:tolower) + 3*]~:toupper
tokenize=: (0;(0 10#:10*do;._2{{)n
1.1 2.1 3.1 4.1 NB. start here
1.2 2.2 3.2 4.2 NB. punctuation is 1 character per word
1.2 2 3.2 4.2 NB. numeric characters are word forming
1.2 2.2 3.2 4 NB. upper case always begins a word
1.2 2.2 3.2 4 NB. lower case always continues a word
}});ctyp a.)&;:
molar_mass=: {{
W=.,0 NB. weight stack
M=.,1 NB. multiplier stack
digit=. (1=ctyp a.)#<"0 a.
alpha=. (2=ctyp a.)#<"0 a.
for_t.|.tokenize y do. select. {.;t
case. '(' do. W=. (M #.&(2&{.) W), 2}.W
M=. 1,2}.M
case. ')' do. W=. 0,W
M=. 1,M
case. digit do.
M=. (do;t),}.M
case. alpha do. W=. (({.W)+({.M)*do;t),}.W
M=. 1,}.M
case. do. NB. ignore irrelevant whitespace
end. end. assert. 1=#W
<.@+&0.5&.(*&1000){.W
}}
assert 1.008 = molar_mass('H') NB. hydrogen
assert 2.016 = molar_mass('H2') NB. hydrogen gas
assert 18.015 = molar_mass('H2O') NB. water
assert 34.014 = molar_mass('H2O2') NB. hydrogen peroxide
assert 34.014 = molar_mass('(HO)2') NB. hydrogen peroxide
assert 142.036 = molar_mass('Na2SO4') NB. sodium sulfate
assert 84.162 = molar_mass('C6H12') NB. cyclohexane
assert 186.295 = molar_mass('COOH(C(CH3)2)3CH3') NB. butyric or butanoic acid
assert 176.124 = molar_mass('C6H4O2(OH)4') NB. vitamin C
assert 386.664 = molar_mass('C27H46O') NB. cholesterol
assert 315 = molar_mass('Uue') NB. ununennium
Java
import java.util.HashMap;
import java.util.List;
import java.util.Map;
import java.util.regex.Pattern;
public class ChemicalCalculator {
private static final Map<String, Double> atomicMass = new HashMap<>();
static {
atomicMass.put("H", 1.008);
atomicMass.put("He", 4.002602);
atomicMass.put("Li", 6.94);
atomicMass.put("Be", 9.0121831);
atomicMass.put("B", 10.81);
atomicMass.put("C", 12.011);
atomicMass.put("N", 14.007);
atomicMass.put("O", 15.999);
atomicMass.put("F", 18.998403163);
atomicMass.put("Ne", 20.1797);
atomicMass.put("Na", 22.98976928);
atomicMass.put("Mg", 24.305);
atomicMass.put("Al", 26.9815385);
atomicMass.put("Si", 28.085);
atomicMass.put("P", 30.973761998);
atomicMass.put("S", 32.06);
atomicMass.put("Cl", 35.45);
atomicMass.put("Ar", 39.948);
atomicMass.put("K", 39.0983);
atomicMass.put("Ca", 40.078);
atomicMass.put("Sc", 44.955908);
atomicMass.put("Ti", 47.867);
atomicMass.put("V", 50.9415);
atomicMass.put("Cr", 51.9961);
atomicMass.put("Mn", 54.938044);
atomicMass.put("Fe", 55.845);
atomicMass.put("Co", 58.933194);
atomicMass.put("Ni", 58.6934);
atomicMass.put("Cu", 63.546);
atomicMass.put("Zn", 65.38);
atomicMass.put("Ga", 69.723);
atomicMass.put("Ge", 72.630);
atomicMass.put("As", 74.921595);
atomicMass.put("Se", 78.971);
atomicMass.put("Br", 79.904);
atomicMass.put("Kr", 83.798);
atomicMass.put("Rb", 85.4678);
atomicMass.put("Sr", 87.62);
atomicMass.put("Y", 88.90584);
atomicMass.put("Zr", 91.224);
atomicMass.put("Nb", 92.90637);
atomicMass.put("Mo", 95.95);
atomicMass.put("Ru", 101.07);
atomicMass.put("Rh", 102.90550);
atomicMass.put("Pd", 106.42);
atomicMass.put("Ag", 107.8682);
atomicMass.put("Cd", 112.414);
atomicMass.put("In", 114.818);
atomicMass.put("Sn", 118.710);
atomicMass.put("Sb", 121.760);
atomicMass.put("Te", 127.60);
atomicMass.put("I", 126.90447);
atomicMass.put("Xe", 131.293);
atomicMass.put("Cs", 132.90545196);
atomicMass.put("Ba", 137.327);
atomicMass.put("La", 138.90547);
atomicMass.put("Ce", 140.116);
atomicMass.put("Pr", 140.90766);
atomicMass.put("Nd", 144.242);
atomicMass.put("Pm", 145.0);
atomicMass.put("Sm", 150.36);
atomicMass.put("Eu", 151.964);
atomicMass.put("Gd", 157.25);
atomicMass.put("Tb", 158.92535);
atomicMass.put("Dy", 162.500);
atomicMass.put("Ho", 164.93033);
atomicMass.put("Er", 167.259);
atomicMass.put("Tm", 168.93422);
atomicMass.put("Yb", 173.054);
atomicMass.put("Lu", 174.9668);
atomicMass.put("Hf", 178.49);
atomicMass.put("Ta", 180.94788);
atomicMass.put("W", 183.84);
atomicMass.put("Re", 186.207);
atomicMass.put("Os", 190.23);
atomicMass.put("Ir", 192.217);
atomicMass.put("Pt", 195.084);
atomicMass.put("Au", 196.966569);
atomicMass.put("Hg", 200.592);
atomicMass.put("Tl", 204.38);
atomicMass.put("Pb", 207.2);
atomicMass.put("Bi", 208.98040);
atomicMass.put("Po", 209.0);
atomicMass.put("At", 210.0);
atomicMass.put("Rn", 222.0);
atomicMass.put("Fr", 223.0);
atomicMass.put("Ra", 226.0);
atomicMass.put("Ac", 227.0);
atomicMass.put("Th", 232.0377);
atomicMass.put("Pa", 231.03588);
atomicMass.put("U", 238.02891);
atomicMass.put("Np", 237.0);
atomicMass.put("Pu", 244.0);
atomicMass.put("Am", 243.0);
atomicMass.put("Cm", 247.0);
atomicMass.put("Bk", 247.0);
atomicMass.put("Cf", 251.0);
atomicMass.put("Es", 252.0);
atomicMass.put("Fm", 257.0);
atomicMass.put("Uue", 315.0);
atomicMass.put("Ubn", 299.0);
}
private static double evaluate(String s) {
String sym = s + "[";
double sum = 0.0;
StringBuilder symbol = new StringBuilder();
String number = "";
for (int i = 0; i < sym.length(); ++i) {
char c = sym.charAt(i);
if ('@' <= c && c <= '[') {
// @, A-Z, [
int n = 1;
if (!number.isEmpty()) {
n = Integer.parseInt(number);
}
if (symbol.length() > 0) {
sum += atomicMass.getOrDefault(symbol.toString(), 0.0) * n;
}
if (c == '[') {
break;
}
symbol = new StringBuilder(String.valueOf(c));
number = "";
} else if ('a' <= c && c <= 'z') {
symbol.append(c);
} else if ('0' <= c && c <= '9') {
number += c;
} else {
throw new RuntimeException("Unexpected symbol " + c + " in molecule");
}
}
return sum;
}
private static String replaceParens(String s) {
char letter = 'a';
String si = s;
while (true) {
int start = si.indexOf('(');
if (start == -1) {
break;
}
for (int i = start + 1; i < si.length(); ++i) {
if (si.charAt(i) == ')') {
String expr = si.substring(start + 1, i);
String symbol = "@" + letter;
String pattern = Pattern.quote(si.substring(start, i + 1));
si = si.replaceFirst(pattern, symbol);
atomicMass.put(symbol, evaluate(expr));
letter++;
break;
}
if (si.charAt(i) == '(') {
start = i;
}
}
}
return si;
}
public static void main(String[] args) {
List<String> molecules = List.of(
"H", "H2", "H2O", "H2O2", "(HO)2", "Na2SO4", "C6H12",
"COOH(C(CH3)2)3CH3", "C6H4O2(OH)4", "C27H46O", "Uue"
);
for (String molecule : molecules) {
double mass = evaluate(replaceParens(molecule));
System.out.printf("%17s -> %7.3f\n", molecule, mass);
}
}
}
- Output:
H -> 1.008
H2 -> 2.016
H2O -> 18.015
H2O2 -> 34.014
(HO)2 -> 34.014
Na2SO4 -> 142.036
C6H12 -> 84.162
COOH(C(CH3)2)3CH3 -> 186.295
C6H4O2(OH)4 -> 176.124
C27H46O -> 386.664
Uue -> 315.000
JavaScript
const MASSES = {
C: 12.011,
H: 1.008,
Na: 22.98976928,
O: 15.99,
Sb: 121.76,
Sn: 118.71,
S: 32.06,
Uue: 315
}; // to be continued
function getMolarMass(formula) {
formula = formula.replace(/[0-9]+/g, x => '*' + x + ' ');
formula = formula.replace(/[A-Z][A-Z]/g, x => x[0] + '+' + x[1]);
formula = formula.replace(/[0-9] [A-Z]/g, x => x[0] + '+' + x[2]);
formula = formula.replace(/[A-Z]\(/g, x => x[0] + '+' + x[1]);
formula = formula.replace(/[0-9] \(/g, x => x[0] + '+' + x[2]);
formula = formula.replace(/[A-Z][A-Z]/g, x => x[0] + '+' + x[1]);
for (let key in MASSES)
formula = formula.replace(new RegExp(key, 'g'), MASSES[key]);
return eval(formula);
}
// testing
function getSubNums(str) { return str.replace(/[0-9]/g, x => '₀₁₂₃₄₅₆₇₈₉'[x]); }
let formulae =
'H H2 H2O H2O2 (HO)2 Na2SO4 C6H12 COOH(C(CH3)2)3CH3 C6H4O2(OH)4 C27H46O Uue'.split(' ');
for (let i = 0; i < formulae.length; i++)
console.log(`${getSubNums(formulae[i])}: ${getMolarMass(formulae[i]).toPrecision(3)}`);
- Output:
H: 1.01 H₂: 2.02 H₂O: 18.0 H₂O₂: 34.0 (HO)₂: 34.0 Na₂SO₄: 142 C₆H₁₂: 84.2 COOH(C(CH₃)₂)₃CH₃: 186 C₆H₄O₂(OH)₄: 176 C₂₇H₄₆O: 387 Uue: 315
jq
Works with gojq, the Go implementation of jq
jq is well-suited to "Parsing Expression Grammars" (PEGs) so this entry illustrates how to implement the chemical calculator using a PEG approach.
In the remainder of this entry we focus on the highlights. The complete program is on the subpage at Chemical calculator/jq.
To understand the PEG grammar presented below, here is a table showing the correspondence between the main PEG operators (on the left) and jq constructs (on the right), the first two of which (`|` and `//`) are part of the jq language, and the others of which are defined as jq functions on the subpage.
Sequence: e1 e2 e1 | e2 Ordered choice: e1 / e2 e1 // e2 Zero-or-more: e* star(E) One-or-more: e+ plus(E) Optional: e? optional(E) And-predicate: &e amp(E) Not-predicate: !e neg(E)
The PEG grammar
def Element:
parse("(?<e>^[A-Z][a-z]*)"); # greedy
def Number: parseNumber("^[0-9]+"); # greedy
def EN: Element | optional(Number);
def Parenthesized:
consume("[(]")
| box( (plus(EN) | optional(Parenthesized)) // (Parenthesized | plus(EN)) )
| consume("[)]")
| Number;
def Formula:
(plus(EN) | Parenthesized | Formula)
// (plus(EN) | optional(Parenthesized))
// (Parenthesized | optional(Formula)) ;Evaluation of the parsed expression
This is accomplished using the `eval` function defined on the subpage.
The task expressed in terms of assertions
# A "debug" statement has been retained so that the parsed chemical formula can be seen.
def molar_mass(formula):
{remainder: formula} | Formula | .result | debug | eval;
def assert(a; b):
if (a - b)|length > 1e-3 then "\(a) != \(b)" else empty end;
def task:
assert( 1.008; molar_mass("H")), # hydrogen
assert( 2.016; molar_mass("H2")), # hydrogen gas
assert( 18.015; molar_mass("H2O")), # water
assert( 34.014; molar_mass("H2O2")), # hydrogen peroxide
assert( 34.014; molar_mass("(HO)2")), # hydrogen peroxide
assert( 142.036; molar_mass("Na2SO4")), # sodium sulfate
assert( 84.162; molar_mass("C6H12")), # cyclohexane
assert( 186.295; molar_mass("COOH(C(CH3)2)3CH3")), # butyric or butanoic acid
assert( 176.124; molar_mass("C6H4O2(OH)4")), # vitamin C
assert( 386.664; molar_mass("C27H46O")), # cholesterol
assert( 315 ; molar_mass("Uue")) # ununennium
;
- Output:
As mentioned above, a "debug" statement has been retained so that the parsed chemical formula can be seen.
["DEBUG:",["H"]] ["DEBUG:",["H",2]] ["DEBUG:",["H",2,"O"]] ["DEBUG:",["H",2,"O",2]] ["DEBUG:",[["H","O"],2]] ["DEBUG:",["Na",2,"S","O",4]] ["DEBUG:",["C",6,"H",12]] ["DEBUG:",["C","O","O","H",["C",["C","H",3],2],3,"C","H",3]] ["DEBUG:",["C",6,"H",4,"O",2,["O","H"],4]] ["DEBUG:",["C",27,"H",46,"O"]] ["DEBUG:",["Uue"]]
Julia
Note that Julia's 64-bit floating point gets a slightly different result for one of the assertions, hence a small change in the last example. The function uses Julia's own language parser to evaluate the compound as an arithmetic expression.
const H = 1.008
const He = 4.002602
const Li = 6.94
const Be = 9.0121831
const B = 10.81
const C = 12.011
const N = 14.007
const O = 15.999
const F = 18.998403163
const Ne = 20.1797
const Na = 22.98976928
const Mg = 24.305
const Al = 26.9815385
const Si = 28.085
const P = 30.973761998
const S = 32.06
const Cl = 35.45
const Ar = 39.948
const K = 39.0983
const Ca = 40.078
const Sc = 44.955908
const Ti = 47.867
const V = 50.9415
const Cr = 51.9961
const Mn = 54.938044
const Fe = 55.845
const Co = 58.933194
const Ni = 58.6934
const Cu = 63.546
const Zn = 65.38
const Ga = 69.723
const Ge = 72.630
const As = 74.921595
const Se = 78.971
const Br = 79.904
const Kr = 83.798
const Rb = 85.4678
const Sr = 87.62
const Y = 88.90584
const Zr = 91.224
const Nb = 92.90637
const Mo = 95.95
const Ru = 101.07
const Rh = 102.90550
const Pd = 106.42
const Ag = 107.8682
const Cd = 112.414
const In = 114.818
const Sn = 118.710
const Sb = 121.760
const Te = 127.60
const I = 126.90447
const Xe = 131.293
const Cs = 132.90545196
const Ba = 137.327
const La = 138.90547
const Ce = 140.116
const Pr = 140.90766
const Nd = 144.242
const Pm = 145
const Sm = 150.36
const Eu = 151.964
const Gd = 157.25
const Tb = 158.92535
const Dy = 162.500
const Ho = 164.93033
const Er = 167.259
const Tm = 168.93422
const Yb = 173.054
const Lu = 174.9668
const Hf = 178.49
const Ta = 180.94788
const W = 183.84
const Re = 186.207
const Os = 190.23
const Ir = 192.217
const Pt = 195.084
const Au = 196.966569
const Hg = 200.592
const Tl = 204.38
const Pb = 207.2
const Bi = 208.98040
const Po = 209
const At = 210
const Rn = 222
const Fr = 223
const Ra = 226
const Ac = 227
const Th = 232.0377
const Pa = 231.03588
const U = 238.02891
const Np = 237
const Pu = 244
const Am = 243
const Cm = 247
const Bk = 247
const Cf = 251
const Es = 252
const Fm = 257
function molar_mass(s)
s = replace(s, r"\d+" => (x) -> "*" * x)
s = replace(s, r"[A-Z][a-z]{0,2}|\(" => (x) ->"+" * x)
eval(Meta.parse(s))
end
@assert 1.008 == molar_mass("H")
@assert 2.016 == molar_mass("H2")
@assert 18.015 == molar_mass("H2O")
@assert 142.03553856000002 == molar_mass("Na2SO4")
@assert 84.162 == molar_mass("C6H12")
@assert 186.29500000000002 == molar_mass("COOH(C(CH3)2)3CH3")
No assertion errors.
Kotlin
var atomicMass = mutableMapOf(
"H" to 1.008,
"He" to 4.002602,
"Li" to 6.94,
"Be" to 9.0121831,
"B" to 10.81,
"C" to 12.011,
"N" to 14.007,
"O" to 15.999,
"F" to 18.998403163,
"Ne" to 20.1797,
"Na" to 22.98976928,
"Mg" to 24.305,
"Al" to 26.9815385,
"Si" to 28.085,
"P" to 30.973761998,
"S" to 32.06,
"Cl" to 35.45,
"Ar" to 39.948,
"K" to 39.0983,
"Ca" to 40.078,
"Sc" to 44.955908,
"Ti" to 47.867,
"V" to 50.9415,
"Cr" to 51.9961,
"Mn" to 54.938044,
"Fe" to 55.845,
"Co" to 58.933194,
"Ni" to 58.6934,
"Cu" to 63.546,
"Zn" to 65.38,
"Ga" to 69.723,
"Ge" to 72.630,
"As" to 74.921595,
"Se" to 78.971,
"Br" to 79.904,
"Kr" to 83.798,
"Rb" to 85.4678,
"Sr" to 87.62,
"Y" to 88.90584,
"Zr" to 91.224,
"Nb" to 92.90637,
"Mo" to 95.95,
"Ru" to 101.07,
"Rh" to 102.90550,
"Pd" to 106.42,
"Ag" to 107.8682,
"Cd" to 112.414,
"In" to 114.818,
"Sn" to 118.710,
"Sb" to 121.760,
"Te" to 127.60,
"I" to 126.90447,
"Xe" to 131.293,
"Cs" to 132.90545196,
"Ba" to 137.327,
"La" to 138.90547,
"Ce" to 140.116,
"Pr" to 140.90766,
"Nd" to 144.242,
"Pm" to 145.0,
"Sm" to 150.36,
"Eu" to 151.964,
"Gd" to 157.25,
"Tb" to 158.92535,
"Dy" to 162.500,
"Ho" to 164.93033,
"Er" to 167.259,
"Tm" to 168.93422,
"Yb" to 173.054,
"Lu" to 174.9668,
"Hf" to 178.49,
"Ta" to 180.94788,
"W" to 183.84,
"Re" to 186.207,
"Os" to 190.23,
"Ir" to 192.217,
"Pt" to 195.084,
"Au" to 196.966569,
"Hg" to 200.592,
"Tl" to 204.38,
"Pb" to 207.2,
"Bi" to 208.98040,
"Po" to 209.0,
"At" to 210.0,
"Rn" to 222.0,
"Fr" to 223.0,
"Ra" to 226.0,
"Ac" to 227.0,
"Th" to 232.0377,
"Pa" to 231.03588,
"U" to 238.02891,
"Np" to 237.0,
"Pu" to 244.0,
"Am" to 243.0,
"Cm" to 247.0,
"Bk" to 247.0,
"Cf" to 251.0,
"Es" to 252.0,
"Fm" to 257.0,
"Uue" to 315.0,
"Ubn" to 299.0
)
fun evaluate(s: String): Double {
val sym = "$s["
var sum = 0.0
var symbol = ""
var number = ""
for (i in 0 until sym.length) {
val c = sym[i]
if (c in '@'..'[') {
// @, A-Z, [
var n = 1
if (number != "") {
n = Integer.parseInt(number)
}
if (symbol != "") {
sum += atomicMass.getOrElse(symbol) { 0.0 } * n
}
if (c == '[') {
break
}
symbol = c.toString()
number = ""
} else if (c in 'a'..'z') {
symbol += c
} else if (c in '0'..'9') {
number += c
} else {
throw RuntimeException("Unexpected symbol $c in molecule")
}
}
return sum
}
fun replaceParens(s: String): String {
var letter = 'a'
var si = s
while (true) {
var start = si.indexOf('(')
if (start == -1) {
break
}
for (i in start + 1 until si.length) {
if (si[i] == ')') {
val expr = si.substring(start + 1 until i)
val symbol = "@$letter"
si = si.replaceFirst(si.substring(start until i + 1), symbol)
atomicMass[symbol] = evaluate(expr)
letter++
break
}
if (si[i] == '(') {
start = i
continue
}
}
}
return si
}
fun main() {
val molecules = listOf(
"H", "H2", "H2O", "H2O2", "(HO)2", "Na2SO4", "C6H12",
"COOH(C(CH3)2)3CH3", "C6H4O2(OH)4", "C27H46O", "Uue"
)
for (molecule in molecules) {
val mass = evaluate(replaceParens(molecule))
val moleStr = "%17s".format(molecule)
val massStr = "%7.3f".format(mass)
println("$moleStr -> $massStr")
}
}
- Output:
H -> 1.008
H2 -> 2.016
H2O -> 18.015
H2O2 -> 34.014
(HO)2 -> 34.014
Na2SO4 -> 142.036
C6H12 -> 84.162
COOH(C(CH3)2)3CH3 -> 186.295
C6H4O2(OH)4 -> 176.124
C27H46O -> 386.664
Uue -> 315.000
Lua
atomicMass = {
["H"] = 1.008,
["He"] = 4.002602,
["Li"] = 6.94,
["Be"] = 9.0121831,
["B"] = 10.81,
["C"] = 12.011,
["N"] = 14.007,
["O"] = 15.999,
["F"] = 18.998403163,
["Ne"] = 20.1797,
["Na"] = 22.98976928,
["Mg"] = 24.305,
["Al"] = 26.9815385,
["Si"] = 28.085,
["P"] = 30.973761998,
["S"] = 32.06,
["Cl"] = 35.45,
["Ar"] = 39.948,
["K"] = 39.0983,
["Ca"] = 40.078,
["Sc"] = 44.955908,
["Ti"] = 47.867,
["V"] = 50.9415,
["Cr"] = 51.9961,
["Mn"] = 54.938044,
["Fe"] = 55.845,
["Co"] = 58.933194,
["Ni"] = 58.6934,
["Cu"] = 63.546,
["Zn"] = 65.38,
["Ga"] = 69.723,
["Ge"] = 72.630,
["As"] = 74.921595,
["Se"] = 78.971,
["Br"] = 79.904,
["Kr"] = 83.798,
["Rb"] = 85.4678,
["Sr"] = 87.62,
["Y"] = 88.90584,
["Zr"] = 91.224,
["Nb"] = 92.90637,
["Mo"] = 95.95,
["Ru"] = 101.07,
["Rh"] = 102.90550,
["Pd"] = 106.42,
["Ag"] = 107.8682,
["Cd"] = 112.414,
["In"] = 114.818,
["Sn"] = 118.710,
["Sb"] = 121.760,
["Te"] = 127.60,
["I"] = 126.90447,
["Xe"] = 131.293,
["Cs"] = 132.90545196,
["Ba"] = 137.327,
["La"] = 138.90547,
["Ce"] = 140.116,
["Pr"] = 140.90766,
["Nd"] = 144.242,
["Pm"] = 145,
["Sm"] = 150.36,
["Eu"] = 151.964,
["Gd"] = 157.25,
["Tb"] = 158.92535,
["Dy"] = 162.500,
["Ho"] = 164.93033,
["Er"] = 167.259,
["Tm"] = 168.93422,
["Yb"] = 173.054,
["Lu"] = 174.9668,
["Hf"] = 178.49,
["Ta"] = 180.94788,
["W"] = 183.84,
["Re"] = 186.207,
["Os"] = 190.23,
["Ir"] = 192.217,
["Pt"] = 195.084,
["Au"] = 196.966569,
["Hg"] = 200.592,
["Tl"] = 204.38,
["Pb"] = 207.2,
["Bi"] = 208.98040,
["Po"] = 209,
["At"] = 210,
["Rn"] = 222,
["Fr"] = 223,
["Ra"] = 226,
["Ac"] = 227,
["Th"] = 232.0377,
["Pa"] = 231.03588,
["U"] = 238.02891,
["Np"] = 237,
["Pu"] = 244,
["Am"] = 243,
["Cm"] = 247,
["Bk"] = 247,
["Cf"] = 251,
["Es"] = 252,
["Fm"] = 257,
["Uue"] = 315,
["Ubn"] = 299,
}
function evaluate(s)
s = s .. '['
local sum = 0.0
local symbol = ""
local number = ""
for i=1,s:len() do
local c = s:sub(i,i)
if '@' <= c and c <= '[' then
local n = 1
if number ~= "" then
n = tonumber(number)
end
if symbol ~= "" then
sum = sum + atomicMass[symbol] * n
end
if c == '[' then
break
end
symbol = tostring(c)
number = ""
elseif 'a' <= c and c <= 'z' then
symbol = symbol .. c
elseif '0' <= c and c <= '9' then
number = number .. c
else
error("Unexpected symbol `"..c.."` in molecule")
end
end
return sum
end
function replaceFirst(text, search, replacement)
local pattern = search:gsub('%W', '%%%1')
return string.gsub(text, pattern, replacement, 1)
end
function replaceParens(s)
local letter = "s"
while true do
local start = string.find(s, "(", 1, true)
if start == nil then
break
end
for i=start,s:len() do
local c = s:sub(i,i)
if c == ')' then
local expr = s:sub(start + 1, i - 1)
local symbol = '@' .. letter
local search = s:sub(start, i)
s = replaceFirst(s, search, symbol)
atomicMass[symbol] = evaluate(expr)
letter = string.char(string.byte(letter) + 1)
break
end
if c == '(' then
start = i
end
end
end
return s
end
local molecules = {
"H", "H2", "H2O", "H2O2", "(HO)2", "Na2SO4", "C6H12",
"COOH(C(CH3)2)3CH3", "C6H4O2(OH)4", "C27H46O", "Uue"
}
for i,molecule in pairs(molecules) do
local mass = evaluate(replaceParens(molecule))
print(string.format("%17s -> %7.3f", molecule, mass))
end
- Output:
H -> 1.008
H2 -> 2.016
H2O -> 18.015
H2O2 -> 34.014
(HO)2 -> 34.014
Na2SO4 -> 142.036
C6H12 -> 84.162
COOH(C(CH3)2)3CH3 -> 186.295
C6H4O2(OH)4 -> 176.124
C27H46O -> 386.664
Uue -> 315.000
Nim
- Nim lacks runtime eval, that's the reason for so much code. (And me being a sloppy programmer)
- Also, seqs can't contain mixed types.
#? replace(sub = "\t", by = " ")
import tables, strutils, sequtils, math
let ATOMIC_MASS = {"H":1.008, "C":12.011, "O":15.999, "Na":22.98976928, "S":32.06, "Uue":315.0}.toTable
proc pass1(s:string): seq[string] = # "H2O" => @["H","*","2","+","O"]
result.add "0"
var i = 0
proc member(a:char,c:char): bool = i < s.len and a <= s[i] and s[i] <= c
proc next(): char =
i += 1
s[i-1]
while i < s.len:
if s[i] == '(':
result = result.concat @["+","("]
discard next()
elif s[i] == ')': result.add $next()
elif member('0','9'):
var number = ""
result.add "*"
while member('0','9'): number &= $next()
result.add number
elif member('A','Z'):
if i>0 and s[i-1] != '(': result.add "+"
var name = ""
name.add next()
while member('a','z'): name.add next()
result.add name
proc pass2(s:string): seq[string] = # "H2O" => @["H", "2", "*", "O", "+"]
let ops = "+*"
var tokens = pass1 s
var stack: seq[string]
var op: string
for token in tokens:
case token
of "(": stack.add token
of ")":
while stack.len > 0:
op = stack.pop()
if op == "(": break
result.add op
else:
if token in ops:
while stack.len > 0:
op = stack[^1]
if not (op in ops): break
if ops.find(token) >= ops.find(op): break
discard stack.pop()
result.add op
stack.add token
else: result.add token
while stack.len > 0: result.add stack.pop()
proc pass3(s:string): Table[string,int] = # "H2O" => { H:2, O:1 }
let rpn: seq[string] = pass2 s
var stack: seq[Table[string,int]] = @[]
for item in rpn:
if item == "+":
let h1:Table[string,int] = stack.pop()
let h2:Table[string,int] = stack.pop()
var res: Table[string,int] = initTable[string,int]()
for key in h1.keys:
if key != "factor":
res[key] = h1[key]
for key in h2.keys:
if key != "factor":
if h1.haskey key:
res[key] = h1[key] + h2[key]
else:
res[key] = h2[key]
stack.add res
elif item == "*":
let top: Table[string,int] = stack.pop() #
let hash: Table[string,int] = stack.pop()
let factor: int = top["factor"]
var res: Table[string,int] = initTable[string,int]()
for key in hash.keys:
let str : string = key
let value: int = hash[key]
res[key] = value * factor
stack.add res
elif ATOMIC_MASS.haskey(item):
let res : Table[string,int] = {item: 1}.toTable
stack.add res
else: # number
let factor : int = parseInt item
let res : Table[string,int] = {"factor": factor}.toTable
stack.add res
return stack.pop()
proc pass4(s: string) : float = # "H2O" => 18.015
let atoms: Table[string,int] = pass3 s
for key in atoms.keys:
let count : int = atoms[key]
result += float(count) * ATOMIC_MASS[key]
round result,3
let molar_mass = pass4
assert 18.015 == molar_mass "H2O"
assert 34.014 == molar_mass "H2O2"
assert 34.014 == molar_mass "(HO)2"
assert 142.036 == molar_mass "Na2SO4"
assert 84.162 == molar_mass "C6H12"
assert 186.295 == molar_mass "COOH(C(CH3)2)3CH3"
assert 176.124 == molar_mass "C6H4O2(OH)4" # Vitamin C
assert 386.664 == molar_mass "C27H46O" # Cholesterol
assert 315 == molar_mass "Uue"
Perl
Grammar
use strict;
use warnings;
use List::Util;
use Parse::RecDescent;
my $g = Parse::RecDescent->new(<<'EOG');
{
my %atomic_weight = <H 1.008 C 12.011 O 15.999 Na 22.99 S 32.06>
}
weight : compound { $item[1] }
compound : group(s) { List::Util::sum( @{$item[1]} ) }
group : element /\d+/ { $item[1] * $item[2] }
| element { $item[1] }
element : /[A-Z][a-z]*/ { $atomic_weight{ $item[1] } }
| "(" compound ")" { $item[2] }
EOG
for (<H H2 H2O Na2SO4 C6H12 COOH(C(CH3)2)3CH3>) {
printf "%7.3f %s\n", $g->weight($_), $_
}
Regular Expression
use strict;
use warnings;
my %atomic_weight = < H 1.008 C 12.011 O 15.999 Na 22.99 S 32.06 >;
sub molar_mass {
my($mf) = @_;
my(%count,$mass);
my $mf_orig = $mf;
my $mf_std;
# expand repeated groups
$mf =~ s/(.*)\((.*?)\)(\d*)/$1 . $2 x ($3 ? $3 : 1) /e while $mf =~ m/\(/;
# totals for each atom type
$mf =~ s/([A-Z][a-z]{0,2})(\d*)/ $count{$1} += $2 ? $2 : 1/eg;
# calculate molar mass and display, along with standardized MF and original MF
$mass += $count{$_}*$atomic_weight{"$_"} for sort keys %count;
$mf_std .= 'C' . $count{C} if $count{C};
$mf_std .= 'H' . $count{H} if $count{H};
$mf_std .= $_ . $count{$_} for grep { $_ ne 'C' and $_ ne 'H' } sort keys %count;
$mf .= $count{$_} * $atomic_weight{$_} for sort keys %count;
printf "%7.3f %-9s %s\n", $mass, $mf_std, $mf_orig;
}
molar_mass($_) for <H H2 H2O Na2SO4 C6H12 COOH(C(CH3)2)3CH3>
- Output:
1.008 H1 H 2.016 H2 H2 18.015 H2O1 H2O 142.036 Na2O4S1 Na2SO4 84.162 C6H12 C6H12 186.295 C11H22O2 COOH(C(CH3)2)3CH3
Phix
A simple hand-written single-pass formula parser and evaluator in one.
Note the use of string comparison for error checking rather than floats direct, always much safer in general.
Also note that initially it all worked absolutely fine with the default precision (ie "%g" instead of "%.12g"),
and that the higher precision expected value for Na2SO4 also works just fine at both printing precisions.
with javascript_semantics constant elements = new_dict() -- (eg "H" -> 1.008) function multiplier(string formula, integer fdx) -- check for a trailing number, or return 1 integer n = 1 if fdx<=length(formula) then integer ch = formula[fdx] if ch>='1' and ch<='9' then n = ch-'0' fdx += 1 while fdx<=length(formula) do ch = formula[fdx] if ch<'0' or ch>'9' then exit end if n = n*10 + ch-'0' fdx += 1 end while end if end if return {n,fdx} end function procedure molar_mass(string formula, name, atom expected) sequence stack = {0} -- (for parenthesis handling) integer sdx = 1, fdx = 1, n while fdx<=length(formula) do integer ch = formula[fdx] if ch>='A' and ch<='Z' then -- All elements start with capital, rest lower integer fend = fdx while fend<length(formula) do ch = formula[fend+1] if ch<'a' or ch>'z' then exit end if fend += 1 end while string element = formula[fdx..fend] atom mass = getd(element,elements) if mass=0 then ?9/0 end if -- missing? {n,fdx} = multiplier(formula,fend+1) stack[sdx] += n*mass elsif ch='(' then sdx += 1 stack &= 0 fdx += 1 elsif ch=')' then {n,fdx} = multiplier(formula,fdx+1) sdx -= 1 stack[sdx] += stack[$]*n stack = stack[1..sdx] else ?9/0 -- unknown? end if end while if sdx!=1 then ?9/0 end if -- unbalanced brackets? if name!="" then formula &= " ("&name&")" end if -- string res = sprintf("%g",stack[1]), -- (still fine) -- e = sprintf("%g",expected) -- """ string res = sprintf("%.12g",stack[1]), e = sprintf("%.12g",expected) if res!=e then res &= " *** ERROR: expected "&e end if printf(1,"%26s = %s\n",{formula,res}) end procedure -- (following clipped for brevity, works fine with whole table from task description pasted in) constant etext = split(""" H,1.008 C,12.011 O,15.999 Na,22.98976928 S,32.06 Cl,35.45 Uue,315""","\n") for i=1 to length(etext) do string element atom mass {{element,mass}} = scanf(etext[i],"%s,%f") setd(element,mass,elements) end for molar_mass("H","Hydrogen",1.008) molar_mass("H2","Hydrogen gas",2.016) molar_mass("H2O","Water",18.015) molar_mass("H2O2","Hydrogen peroxide",34.014) molar_mass("(HO)2","Hydrogen peroxide",34.014) --molar_mass("Na2SO4","Sodium sulfate",142.036) -- (fine for "%g") molar_mass("Na2SO4","Sodium sulfate",142.03553856) -- """ molar_mass("C6H12","Cyclohexane",84.162) molar_mass("COOH(C(CH3)2)3CH3","",186.295) molar_mass("C6H4O2(OH)4","Vitamin C",176.124) molar_mass("C27H46O","Cholesterol",386.664) molar_mass("Uue","Ununennium",315) molar_mass("UueCl","",350.45)
- Output:
H (Hydrogen) = 1.008
H2 (Hydrogen gas) = 2.016
H2O (Water) = 18.015
H2O2 (Hydrogen peroxide) = 34.014
(HO)2 (Hydrogen peroxide) = 34.014
Na2SO4 (Sodium sulfate) = 142.03553856
C6H12 (Cyclohexane) = 84.162
COOH(C(CH3)2)3CH3 = 186.295
C6H4O2(OH)4 (Vitamin C) = 176.124
C27H46O (Cholesterol) = 386.664
Uue (Ununennium) = 315
UueCl = 350.45
Python
import re
ATOMIC_MASS = {"H":1.008, "C":12.011, "O":15.999, "Na":22.98976928, "S":32.06, "Uue":315}
mul = lambda x : '*' + x.group(0)
def add(x) :
name = x.group(0)
return '+' + name if name == '(' else '+' + str(ATOMIC_MASS[name])
def molar_mass(s):
nazwa = s
s = re.sub(r"\d+", mul, s)
s = re.sub(r"[A-Z][a-z]{0,2}|\(", add, s)
return print("Atomic mass {:17s} {} {:7.3f}".format(nazwa,'\t',round(eval(s),3)))
- Output:
Atomic mass H 1.008 Atomic mass H2 2.016 Atomic mass H2O 18.015 Atomic mass H2O2 34.014 Atomic mass (HO)2 34.014 Atomic mass Na2SO4 142.036 Atomic mass C6H12 84.162 Atomic mass COOH(C(CH3)2)3CH3 186.295 Atomic mass C6H4O2(OH)4 176.124 Atomic mass C27H46O 386.664 Atomic mass Uue 315.000
Racket
#lang racket
(define table '([H 1.008]
[C 12.011]
[O 15.999]
[Na 22.98976928]
[S 32.06]
[Uue 315.0]))
(define (lookup s) (first (dict-ref table s)))
(define (calc s)
(define toks
(with-input-from-string (regexp-replaces s '([#px"(\\d+)" " \\1"]
[#px"([A-Z])" " \\1"]))
(thunk (sequence->list (in-port)))))
(let loop ([toks toks])
(match toks
['() 0]
[(list (? list? sub) (? number? n) toks ...) (+ (* (loop sub) n) (loop toks))]
[(list (? list? sub) toks ...) (+ (loop sub) (loop toks))]
[(list sym (? number? n) toks ...) (+ (* (lookup sym) n) (loop toks))]
[(list sym toks ...) (+ (lookup sym) (loop toks))])))
(define tests '("H"
"H2"
"H2O"
"H2O2"
"(HO)2"
"Na2SO4"
"C6H12"
"COOH(C(CH3)2)3CH3"
"C6H4O2(OH)4"
"C27H46O"
"Uue"))
(for ([test (in-list tests)])
(printf "~a: ~a\n"
(~a test #:align 'right #:min-width 20)
(~r (calc test) #:precision 3)))
- Output:
H: 1.008
H2: 2.016
H2O: 18.015
H2O2: 34.014
(HO)2: 34.014
Na2SO4: 142.036
C6H12: 84.162
COOH(C(CH3)2)3CH3: 186.295
C6H4O2(OH)4: 176.124
C27H46O: 386.664
Uue: 315
Raku
(formerly Perl 6)
my %ATOMIC_MASS =
H => 1.008 , Fe => 55.845 , Te => 127.60 , Ir => 192.217 ,
He => 4.002602 , Co => 58.933194 , I => 126.90447 , Pt => 195.084 ,
Li => 6.94 , Ni => 58.6934 , Xe => 131.293 , Au => 196.966569 ,
Be => 9.0121831 , Cu => 63.546 , Cs => 132.90545196 , Hg => 200.592 ,
B => 10.81 , Zn => 65.38 , Ba => 137.327 , Tl => 204.38 ,
C => 12.011 , Ga => 69.723 , La => 138.90547 , Pb => 207.2 ,
N => 14.007 , Ge => 72.630 , Ce => 140.116 , Bi => 208.98040 ,
O => 15.999 , As => 74.921595 , Pr => 140.90766 , Po => 209 ,
F => 18.998403163 , Se => 78.971 , Nd => 144.242 , At => 210 ,
Ne => 20.1797 , Br => 79.904 , Pm => 145 , Rn => 222 ,
Na => 22.98976928 , Kr => 83.798 , Sm => 150.36 , Fr => 223 ,
Mg => 24.305 , Rb => 85.4678 , Eu => 151.964 , Ra => 226 ,
Al => 26.9815385 , Sr => 87.62 , Gd => 157.25 , Ac => 227 ,
Si => 28.085 , Y => 88.90584 , Tb => 158.92535 , Th => 232.0377 ,
P => 30.973761998 , Zr => 91.224 , Dy => 162.500 , Pa => 231.03588 ,
S => 32.06 , Nb => 92.90637 , Ho => 164.93033 , U => 238.02891 ,
Cl => 35.45 , Mo => 95.95 , Er => 167.259 , Np => 237 ,
Ar => 39.948 , Ru => 101.07 , Tm => 168.93422 , Pu => 244 ,
K => 39.0983 , Rh => 102.90550 , Yb => 173.054 , Am => 243 ,
Ca => 40.078 , Pd => 106.42 , Lu => 174.9668 , Cm => 247 ,
Sc => 44.955908 , Ag => 107.8682 , Hf => 178.49 , Bk => 247 ,
Ti => 47.867 , Cd => 112.414 , Ta => 180.94788 , Cf => 251 ,
V => 50.9415 , In => 114.818 , W => 183.84 , Es => 252 ,
Cr => 51.9961 , Sn => 118.710 , Re => 186.207 , Fm => 257 ,
Mn => 54.938044 , Sb => 121.760 , Os => 190.23 ,
;
grammar Chemical_formula {
my @ATOMIC_SYMBOLS = %ATOMIC_MASS.keys.sort;
rule TOP { ^ (<lparen>|<rparen>|<element>)+ $ }
token quantity { \d+ }
token lparen { '(' }
token rparen { ')' <quantity>? }
token element { $<e>=[@ATOMIC_SYMBOLS] <quantity>? }
}
class Chemical_formula_actions {
has @stack = 0;
method TOP ($/) { $/.make: @stack }
method lparen ($/) { push @stack, 0 }
method rparen ($/) { my $m = @stack.pop;
@stack[*-1] += ($<quantity> // 1) * $m }
method element ($/) { @stack[*-1] += ($<quantity> // 1) * %ATOMIC_MASS{~$<e>} }
}
sub molar_mass ( Str $formula --> Real ) {
Chemical_formula.parse( $formula, :actions(Chemical_formula_actions.new) )
orelse die "Chemical formula not recognized: '$formula'";
return $/.made.[0];
}
say .&molar_mass.fmt('%7.3f '), $_ for <H H2 H2O Na2SO4 C6H12 COOH(C(CH3)2)3CH3>;
- Output:
1.008 H 2.016 H2 18.015 H2O 142.036 Na2SO4 84.162 C6H12 186.295 COOH(C(CH3)2)3CH3
REXX
This REXX version has some basic error checking to catch malformed chemical formulas.
Some extra coding was added to format the output better and to also include a common name for the chemical formula.
Also a more precise atomic mass for the (all) known elements is used; for instance for F (fluorine).
Some of the (newer) elements added for the REXX example are:
mendelevium (Md), nobelium (No), lawrencium (Lr), rutherfordium (Rf), dubnium (Db), seaborgium (Sg), bohrium (Bh), hassium (Hs), meitnerium (Mt), darmstadtium (Ds), roentgenium (Rg), copernicium (Cn), nihoniym (Nh), flerovium (Fl), moscovium (Mc), livermorium (Lv), tennessine (Ts), oganesson (Og)
/*REXX program calculates the molar mass from a specified chemical formula. */
numeric digits 30 /*ensure enough decimal digits for mass*/
/*─────────── [↓] table of known elements (+2 more) with their atomic mass ────────────*/
@.= ; @.Co= 58.933195 ; @.H = 1.00794 ; @.Np=237 ; @.Se= 78.96
@.Cr= 51.9961 ; @.In=114.818 ; @.N = 14.0067 ; @.Sg=266
@.Ac=227 ; @.Cs=132.9054519; @.Ir=192.217 ; @.Og=294 ; @.Si= 28.0855
@.Ag=107.8682 ; @.Cu= 63.546 ; @.I =126.904 ; @.Os=190.23 ; @.Sm=150.36
@.Al= 26.9815386; @.C = 12.0107 ; @.Kr= 83.798 ; @.O = 15.9994 ; @.Sn=118.710
@.Am=243 ; @.Db=262 ; @.K = 39.0983 ; @.Pa=231.03588 ; @.Sr= 87.62
@.Ar= 39.948 ; @.Ds=271 ; @.La=138.90547 ; @.Pb=207.2 ; @.S = 32.065
@.As= 74.92160 ; @.Dy=162.500 ; @.Li= 6.941 ; @.Pd=106.42 ; @.Ta=180.94788
@.At=210 ; @.Er=167.259 ; @.Lr=262 ; @.Pm=145 ; @.Tb=158.92535
@.Au=196.966569 ; @.Es=252 ; @.Lu=174.967 ; @.Po=210 ; @.Tc= 98
@.Ba=137.327 ; @.Eu=151.964 ; @.Lv=292 ; @.Pr=140.90765 ; @.Te=127.60
@.Be= 9.012182 ; @.Fe= 55.845 ; @.Mc=288 ; @.Pt=195.084 ; @.Th=232.03806
@.Bh=264 ; @.Fl=289 ; @.Md=258 ; @.Pu=244 ; @.Ti= 47.867
@.Bi=208.98040 ; @.Fm=257 ; @.Mg= 24.3050 ; @.P = 30.973762; @.Tl=204.3833
@.Bk=247 ; @.Fr=223 ; @.Mn= 54.938045 ; @.Ra=226 ; @.Tm=168.93421
@.Br= 79.904 ; @.F = 18.9984032; @.Mo= 95.94 ; @.Rb= 85.4678 ; @.Ts=293
@.B = 10.811 ; @.Ga= 69.723 ; @.Mt=268 ; @.Re=186.207 ; @.U =238.02891
@.Ca= 40.078 ; @.Gd=157.25 ; @.Na= 22.98976928; @.Rf=261 ; @.V = 50.9415
@.Cd=112.411 ; @.Ge= 72.64 ; @.Nb= 92.906 ; @.Rg=272 ; @.W =183.84
@.Ce=140.116 ; @.He= 4.002602 ; @.Nd=144.242 ; @.Rh=102.905 ; @.Xe=131.293
@.Cf=251 ; @.Hf=178.49 ; @.Ne= 20.1797 ; @.Rn=220 ; @.Yb=173.04
@.Cl= 35.453 ; @.Hg=200.59 ; @.Nh=284 ; @.Ru=101.07 ; @.Y = 88.90585
@.Cm=247 ; @.Ho=164.930 ; @.Ni= 58.6934 ; @.Sb=121.760 ; @.Zn= 65.409
@.Cn=285 ; @.Hs=277 ; @.No=259 ; @.Sc= 44.955912; @.Zr= 91.224
@.Ubn=299 ; @.Uue=315
parse arg $; _ = '─'
say center(' chemical formula {common name} ', 45) center("molar mass", 16)
say center('' , 45, _) center('' , 16, _)
if $='' | $="," then $= 'H{hydrogen} H2{molecular_hydrogen} H2O2{hydrogen_peroxide}',
'(HO)2{hydrogen_peroxide} H2O{water} Na2SO4{sodium_sulfate}',
'C6H12{cyclohexane} COOH(C(CH3)2)3CH3{butyric_acid}' ,
'C6H4O2(OH)4{vitamin_C} C27H46O{cholesterol} Uue{ununennium}',
'Mg3Si4O10(OH)2{talc}'
do j=1 for words($); x= word($, j) /*obtain the formula of the molecule. */
parse var x x '{' -0 name /* " " " and also a name. */
mm= chemCalc(x) /* " " molar mass. */
name= strip(x ' 'translate(name, 'ff'x,"_")) /* " " molar mass; fix─up name. */
if mm<0 then iterate /*if function had an error, skip output*/
say ' 'justify(name, 45-2) " " mm /*show chemical name and its molar mass*/
end /*j*/
exit /*stick a fork in it, we're all done. */
/*──────────────────────────────────────────────────────────────────────────────────────*/
chemCalc: procedure expose @.; parse arg z /*obtain chemical formula of molecule. */
lev= 0 /*indicates level of parentheses depth.*/
$.= 0 /*the sum of the molar mass (so far). */
do k=1 to length(z); y= substr(z, k, 1) /*get a thing*/
if y=='(' then do; lev= lev + 1; iterate k; end
if y==')' then do; y= substr(z, k+1, 1)
if \datatype(y, 'W') then do; say "illegal number:" y
return -1
end
n= getNum() /*get number.*/
$.lev= $.lev * n; $$= $.lev; $.lev= 0 /*sum level. */
lev= lev - 1; $.lev= $.lev + $$ /*add to prev*/
k= k + length(n) /*adjust K. */
iterate /*k*/
end /*[↑] get ele*/
e=y; e= getEle(); upper e /* and upper.*/
if e==. then do; say 'missing element: ' e; return -2; end
if @.e==. then do; say 'invalid element: ' e; return -3; end
y= substr(z, k+length(e), 1)
k= k + length(e) - 1 /*adjust K. */
n= getNum() /*get number.*/
if n\==. then k= k + length(n) /*adjust K. */
else n= 1 /*no number. */
$.lev= $.lev + n * @.e /*add product*/
end /*k*/
return format($.lev, max(4, pos(., $.lev) ) ) /*align the #*/
/*──────────────────────────────────────────────────────────────────────────────────────*/
getEle: if \datatype(y, 'U') then do; say err "illegal element: " y; return .; end
do i=1 until \datatype(q, 'L'); q= substr(z, k+i, 1)
if datatype(q, 'L') then e= e || q /*lowercase? */
end /*i*/; return e
/*──────────────────────────────────────────────────────────────────────────────────────*/
getNum: if \datatype(y, 'W') then return .; n=
do i=1 until \datatype(q, 'W'); q= substr(z, k+i, 1)
if datatype(q, 'W') then n= n || q /*is a digit?*/
end /*i*/; return n
- output when using the default inputs:
chemical formula {common name} molar mass
───────────────────────────────────────────── ────────────────
H {hydrogen} 1.00794
H2 {molecular hydrogen} 2.01588
H2O2 {hydrogen peroxide} 34.01468
(HO)2 {hydrogen peroxide} 34.01468
H2O {water} 18.01528
Na2SO4 {sodium sulfate} 142.04213856
C6H12 {cyclohexane} 84.15948
COOH(C(CH3)2)3CH3 {butyric acid} 186.29118
C6H4O2(OH)4 {vitamin C} 176.12412
C27H46O {cholesterol} 386.65354
Uue {ununennium} 315
Mg3Si4O10(OH)2 {talc} 379.26568
Ruby
$atomicMass = {
"H" => 1.008,
"He" => 4.002602,
"Li" => 6.94,
"Be" => 9.0121831,
"B" => 10.81,
"C" => 12.011,
"N" => 14.007,
"O" => 15.999,
"F" => 18.998403163,
"Ne" => 20.1797,
"Na" => 22.98976928,
"Mg" => 24.305,
"Al" => 26.9815385,
"Si" => 28.085,
"P" => 30.973761998,
"S" => 32.06,
"Cl" => 35.45,
"Ar" => 39.948,
"K" => 39.0983,
"Ca" => 40.078,
"Sc" => 44.955908,
"Ti" => 47.867,
"V" => 50.9415,
"Cr" => 51.9961,
"Mn" => 54.938044,
"Fe" => 55.845,
"Co" => 58.933194,
"Ni" => 58.6934,
"Cu" => 63.546,
"Zn" => 65.38,
"Ga" => 69.723,
"Ge" => 72.630,
"As" => 74.921595,
"Se" => 78.971,
"Br" => 79.904,
"Kr" => 83.798,
"Rb" => 85.4678,
"Sr" => 87.62,
"Y" => 88.90584,
"Zr" => 91.224,
"Nb" => 92.90637,
"Mo" => 95.95,
"Ru" => 101.07,
"Rh" => 102.90550,
"Pd" => 106.42,
"Ag" => 107.8682,
"Cd" => 112.414,
"In" => 114.818,
"Sn" => 118.710,
"Sb" => 121.760,
"Te" => 127.60,
"I" => 126.90447,
"Xe" => 131.293,
"Cs" => 132.90545196,
"Ba" => 137.327,
"La" => 138.90547,
"Ce" => 140.116,
"Pr" => 140.90766,
"Nd" => 144.242,
"Pm" => 145,
"Sm" => 150.36,
"Eu" => 151.964,
"Gd" => 157.25,
"Tb" => 158.92535,
"Dy" => 162.500,
"Ho" => 164.93033,
"Er" => 167.259,
"Tm" => 168.93422,
"Yb" => 173.054,
"Lu" => 174.9668,
"Hf" => 178.49,
"Ta" => 180.94788,
"W" => 183.84,
"Re" => 186.207,
"Os" => 190.23,
"Ir" => 192.217,
"Pt" => 195.084,
"Au" => 196.966569,
"Hg" => 200.592,
"Tl" => 204.38,
"Pb" => 207.2,
"Bi" => 208.98040,
"Po" => 209,
"At" => 210,
"Rn" => 222,
"Fr" => 223,
"Ra" => 226,
"Ac" => 227,
"Th" => 232.0377,
"Pa" => 231.03588,
"U" => 238.02891,
"Np" => 237,
"Pu" => 244,
"Am" => 243,
"Cm" => 247,
"Bk" => 247,
"Cf" => 251,
"Es" => 252,
"Fm" => 257,
"Uue" => 315,
"Ubn" => 299,
}
def evaluate(s)
s += "[" # add end of string marker
sum = 0.0
i = 0
symbol = ""
number = ""
while i < s.length
c = s[i]
if '@' <= c and c <= '[' then
n = 1
if number != "" then
n = number.to_i
end
if symbol != "" then
mass = $atomicMass[symbol]
sum = sum + mass * n
end
if c == '[' then
break
end
symbol = c.to_s
number = ""
elsif 'a' <= c and c <= 'z' then
symbol = symbol + c
elsif '0' <= c and c <= '9' then
number = number + c
else
raise "Unexpected symbol %c in molecule" % [c]
end
i = i + 1
end
return sum
end
def replaceParens(s)
letter = 'a'
while true
start = s.index '('
if start == nil then
break
end
i = start + 1
while i < s.length
if s[i] == ')' then
expr = s[start + 1 .. i - 1]
symbol = "@%c" % [letter]
r = s[start .. i + 0]
s = s.sub(r, symbol)
$atomicMass[symbol] = evaluate(expr)
letter = letter.next
break
end
if s[i] == '(' then
start = i
end
i = i + 1
end
end
return s
end
def main
molecules = [
"H", "H2", "H2O", "H2O2", "(HO)2", "Na2SO4", "C6H12",
"COOH(C(CH3)2)3CH3", "C6H4O2(OH)4", "C27H46O", "Uue"
]
for molecule in molecules
mass = evaluate(replaceParens(molecule))
print "%17s -> %7.3f\n" % [molecule, mass]
end
end
main()
- Output:
H -> 1.008
H2 -> 2.016
H2O -> 18.015
H2O2 -> 34.014
(HO)2 -> 34.014
Na2SO4 -> 142.036
C6H12 -> 84.162
COOH(C(CH3)2)3CH3 -> 186.295
C6H4O2(OH)4 -> 176.124
C27H46O -> 386.664
Uue -> 315.000
Rust
Rust is precompiled for execution, so there is no runtime eval for arbitrary Rust code. The `eval` crate allows Rust to process syntax similar to JSON while executing. This allows the example to run an `eval` on strings which have been first translated into numeric arithmetic.
use regex::Regex;
use eval::{eval, to_value};
use aho_corasick::AhoCorasick;
const ELEMENTS: &[&str; 5] = &["H", "C", "O", "Na", "S",];
const WEIGHTS: &[&str; 5] = &["1.008", "12.011", "15.999", "22.98976928", "32.06",];
fn main() {
let test_strings = ["H", "H2", "H2O", "Na2SO4", "C6H12", "COOH(C(CH3)2)3CH3"];
let test_values = [1.008, 2.016, 18.015, 142.03553856000002, 84.162, 186.29500000000002];
let ac = AhoCorasick::new(ELEMENTS).unwrap();
let regex1 = Regex::new(r"(?<num>\d+)").unwrap();
let regex2 = Regex::new(r"(?<group>[A-Z][a-z]{0,2}|\()").unwrap();
for (i, s) in test_strings.iter().enumerate() {
let s1 = regex1.replace_all(*s, "*$num");
let s2 = regex2.replace_all(&s1, "+$group");
let s3 = ac.replace_all(&s2, WEIGHTS).trim_start_matches("+").replace("(+", "(");
let mass: Result<eval::Value, eval::Error> = eval(&s3);
assert_eq!(mass, Ok(to_value(test_values[i])));
println!("The molar mass of {} checks correctly as {}.", s, test_values[i]);
}
}
- Output:
The molar mass of H checks correctly as 1.008. The molar mass of H2 checks correctly as 2.016. The molar mass of H2O checks correctly as 18.015. The molar mass of Na2SO4 checks correctly as 142.03553856000002. The molar mass of C6H12 checks correctly as 84.162. The molar mass of COOH(C(CH3)2)3CH3 checks correctly as 186.29500000000002.
Swift
import Foundation
struct Chem {
struct Molecule {
var formula: String
var parts: [Molecule]
var quantity = 1
var molarMass: Double {
switch parts.count {
case 0:
return Chem.atomicWeights[formula]! * Double(quantity)
case _:
return parts.lazy.map({ $0.molarMass }).reduce(0, +) * Double(quantity)
}
}
private init(formula: String, parts: [Molecule], quantity: Int) {
self.formula = formula
self.parts = parts
self.quantity = quantity
}
init?(fromString str: String) {
guard let mol = Molecule.parseString(str[...]) else {
return nil
}
self = mol
}
private static func parseString(_ str: Substring) -> Molecule? {
guard !str.isEmpty else {
return nil
}
var parts = [Molecule]()
var workingMol = ""
var idx = str.startIndex
func completeAtom() -> Bool {
guard Chem.atomicWeights.keys.contains(workingMol) else {
return false
}
parts.append(Molecule(formula: workingMol, parts: [], quantity: 1))
workingMol = ""
return true
}
while idx != str.endIndex {
let char = str[idx]
guard char.isASCII else {
return nil
}
if (char.isUppercase || char == "(" || char.isNumber) && !workingMol.isEmpty {
guard completeAtom() else {
return nil
}
}
if char == "(" {
var parenLevel = 1
let subMolStart = str.index(after: idx)
idx = subMolStart
while parenLevel != 0 {
guard idx != str.endIndex else {
return nil
}
if str[idx] == "(" {
parenLevel += 1
} else if str[idx] == ")" {
parenLevel -= 1
}
if parenLevel != 0 {
idx = str.index(after: idx)
}
}
guard let subMol = parseString(str[subMolStart..<idx]) else {
return nil
}
parts.append(subMol)
idx = str.index(after: idx)
continue
} else if char == ")" {
fatalError()
}
workingMol.append(char)
if char.isNumber {
guard !parts.isEmpty else {
return nil
}
var workNum = workingMol
idx = str.index(after: idx)
while idx != str.endIndex && str[idx].isNumber {
workNum.append(str[idx])
idx = str.index(after: idx)
}
parts[parts.count - 1].quantity = Int(workNum)!
workingMol = ""
continue
}
idx = str.index(after: idx)
}
guard workingMol.isEmpty || completeAtom() else {
return nil
}
return Molecule(formula: String(str), parts: parts, quantity: 1)
}
}
static func calculateMolarMass(of chem: String) -> Double? {
guard let mol = Molecule(fromString: chem) else {
return nil
}
return mol.molarMass
}
fileprivate static let atomicWeights = [
"H": 1.008,
"He": 4.002602,
"Li": 6.94,
"Be": 9.0121831,
"B": 10.81,
"C": 12.011,
"N": 14.007,
"O": 15.999,
"F": 18.998403163,
"Ne": 20.1797,
"Na": 22.98976928,
"Mg": 24.305,
"Al": 26.9815385,
"Si": 28.085,
"P": 30.973761998,
"S": 32.06,
"Cl": 35.45,
"K": 39.0983,
"Ar": 39.948,
"Ca": 40.078,
"Sc": 44.955908,
"Ti": 47.867,
"V": 50.9415,
"Cr": 51.9961,
"Mn": 54.938044,
"Fe": 55.845,
"Ni": 58.6934,
"Co": 58.933194,
"Cu": 63.546,
"Zn": 65.38,
"Ga": 69.723,
"Ge": 72.63,
"As": 74.921595,
"Se": 78.971,
"Br": 79.904,
"Kr": 83.798,
"Rb": 85.4678,
"Sr": 87.62,
"Y": 88.90584,
"Zr": 91.224,
"Nb": 92.90637,
"Mo": 95.95,
"Ru": 101.07,
"Rh": 102.9055,
"Pd": 106.42,
"Ag": 107.8682,
"Cd": 112.414,
"In": 114.818,
"Sn": 118.71,
"Sb": 121.76,
"I": 126.90447,
"Te": 127.6,
"Xe": 131.293,
"Cs": 132.90545196,
"Ba": 137.327,
"La": 138.90547,
"Ce": 140.116,
"Pr": 140.90766,
"Nd": 144.242,
"Pm": 145,
"Sm": 150.36,
"Eu": 151.964,
"Gd": 157.25,
"Tb": 158.92535,
"Dy": 162.5,
"Ho": 164.93033,
"Er": 167.259,
"Tm": 168.93422,
"Yb": 173.054,
"Lu": 174.9668,
"Hf": 178.49,
"Ta": 180.94788,
"W": 183.84,
"Re": 186.207,
"Os": 190.23,
"Ir": 192.217,
"Pt": 195.084,
"Au": 196.966569,
"Hg": 200.592,
"Tl": 204.38,
"Pb": 207.2,
"Bi": 208.9804,
"Po": 209,
"At": 210,
"Rn": 222,
"Fr": 223,
"Ra": 226,
"Ac": 227,
"Pa": 231.03588,
"Th": 232.0377,
"Np": 237,
"U": 238.02891,
"Am": 243,
"Pu": 244,
"Cm": 247,
"Bk": 247,
"Cf": 251,
"Es": 252,
"Fm": 257,
"Ubn": 299,
"Uue": 315
]
}
let testCases = [
("H", "1.008"),
("H2", "2.016"),
("H2O", "18.015"),
("H2O2", "34.014"),
("(HO)2", "34.014"),
("Na2SO4", "142.036"),
("C6H12", "84.162"),
("COOH(C(CH3)2)3CH3", "186.295"),
("C6H4O2(OH)4", "176.124"),
("C27H46O", "386.664"),
("Uue", "315.000")
]
let fmt = { String(format: "%.3f", $0) }
for (mol, expected) in testCases {
guard let mass = Chem.calculateMolarMass(of: mol) else {
fatalError("Bad formula \(mol)")
}
assert(fmt(mass) == expected, "Incorrect result")
print("\(mol) => \(fmt(mass))")
}
- Output:
H => 1.008 H2 => 2.016 H2O => 18.015 H2O2 => 34.014 (HO)2 => 34.014 Na2SO4 => 142.036 C6H12 => 84.162 COOH(C(CH3)2)3CH3 => 186.295 C6H4O2(OH)4 => 176.124 C27H46O => 386.664 Uue => 315.000
VBA
Option Explicit
Enum ParsingStateCode
NORM
GROUP_JUST_ENDED
End Enum
Dim masses As Collection
Sub main()
Dim molecule
For Each molecule In Array("H", "H2", "H2O", "H2O2", "(HO)2", "Na2SO4", "C6H12", "COOH(C(CH3)2)3CH3", _
"C6H4O2(OH)4", "C27H46O", "Uue")
Debug.Print molecule; Tab(20); GetMM(molecule)
Next
End Sub
Function GetMM(ByVal f As String) As Double
If masses Is Nothing Then init
f = f & "@"
Dim pos As Long
Dim mass(5) As Double
For pos = 1 To Len(f)
Dim sym$: sym = Mid(f, pos, 1)
Select Case sym
Case "A" To "Z"
GoSub calc
Dim atom$: atom = sym
Case "a" To "z"
atom = atom & sym
Case "("
GoSub calc
Dim depth As Long: depth = depth + 1
Case ")"
GoSub calc
Dim parsingState As ParsingStateCode
parsingState = GROUP_JUST_ENDED
Case 0 To 9
Dim nStr As String
nStr = nStr & sym
Case "@"
GoSub calc
End Select
Next
GetMM = mass(0)
Exit Function
'-------------------------------------------------------------------
calc:
Dim n As Long
If nStr = "" Then
n = 1
Else
n = CLng(nStr)
End If
Select Case parsingState
Case NORM
mass(depth) = mass(depth) + masses(atom) * n
atom = ""
Case GROUP_JUST_ENDED
mass(depth) = mass(depth) * n
depth = depth - 1
mass(depth) = mass(depth) + mass(depth + 1)
parsingState = NORM
End Select
'n = 0
nStr = ""
Return
End Function
Sub init()
Set masses = New Collection
masses.Add 0, ""
masses.Add 1.008, "H"
masses.Add 4.002602, "He"
masses.Add 6.94, "Li"
masses.Add 9.0121831, "Be"
masses.Add 10.81, "B"
masses.Add 12.011, "C"
masses.Add 14.007, "N"
masses.Add 15.999, "O"
masses.Add 18.998403163, "F"
masses.Add 20.1797, "Ne"
masses.Add 22.98976928, "Na"
masses.Add 24.305, "Mg"
masses.Add 26.9815385, "Al"
masses.Add 28.085, "Si"
masses.Add 30.973761998, "P"
masses.Add 32.06, "S"
masses.Add 35.45, "Cl"
masses.Add 39.0983, "K"
masses.Add 39.948, "Ar"
masses.Add 40.078, "Ca"
masses.Add 44.955908, "Sc"
masses.Add 47.867, "Ti"
masses.Add 50.9415, "V"
masses.Add 51.9961, "Cr"
masses.Add 54.938044, "Mn"
masses.Add 55.845, "Fe"
masses.Add 58.6934, "Ni"
masses.Add 58.933194, "Co"
masses.Add 63.546, "Cu"
masses.Add 65.38, "Zn"
masses.Add 69.723, "Ga"
masses.Add 72.63, "Ge"
masses.Add 74.921595, "As"
masses.Add 78.971, "Se"
masses.Add 79.904, "Br"
masses.Add 83.798, "Kr"
masses.Add 85.4678, "Rb"
masses.Add 87.62, "Sr"
masses.Add 88.90584, "Y"
masses.Add 91.224, "Zr"
masses.Add 92.90637, "Nb"
masses.Add 95.95, "Mo"
masses.Add 101.07, "Ru"
masses.Add 102.9055, "Rh"
masses.Add 106.42, "Pd"
masses.Add 107.8682, "Ag"
masses.Add 112.414, "Cd"
masses.Add 114.818, "In"
masses.Add 118.71, "Sn"
masses.Add 121.76, "Sb"
masses.Add 126.90447, "I"
masses.Add 127.6, "Te"
masses.Add 131.293, "Xe"
masses.Add 132.90545196, "Cs"
masses.Add 137.327, "Ba"
masses.Add 138.90547, "La"
masses.Add 140.116, "Ce"
masses.Add 140.90766, "Pr"
masses.Add 144.242, "Nd"
masses.Add 145, "Pm"
masses.Add 150.36, "Sm"
masses.Add 151.964, "Eu"
masses.Add 157.25, "Gd"
masses.Add 158.92535, "Tb"
masses.Add 162.5, "Dy"
masses.Add 164.93033, "Ho"
masses.Add 167.259, "Er"
masses.Add 168.93422, "Tm"
masses.Add 173.054, "Yb"
masses.Add 174.9668, "Lu"
masses.Add 178.49, "Hf"
masses.Add 180.94788, "Ta"
masses.Add 183.84, "W"
masses.Add 186.207, "Re"
masses.Add 190.23, "Os"
masses.Add 192.217, "Ir"
masses.Add 195.084, "Pt"
masses.Add 196.966569, "Au"
masses.Add 200.592, "Hg"
masses.Add 204.38, "Tl"
masses.Add 207.2, "Pb"
masses.Add 208.9804, "Bi"
masses.Add 209, "Po"
masses.Add 210, "At"
masses.Add 222, "Rn"
masses.Add 223, "Fr"
masses.Add 226, "Ra"
masses.Add 227, "Ac"
masses.Add 231.03588, "Pa"
masses.Add 232.0377, "Th"
masses.Add 237, "Np"
masses.Add 238.02891, "U"
masses.Add 243, "Am"
masses.Add 244, "Pu"
masses.Add 247, "Cm"
masses.Add 247, "Bk"
masses.Add 251, "Cf"
masses.Add 252, "Es"
masses.Add 257, "Fm"
masses.Add 299, "Ubn"
masses.Add 315, "Uue"
End Sub- Output:
H 1,008 H2 2,016 H2O 18,015 H2O2 34,014 (HO)2 34,014 Na2SO4 142,03553856 C6H12 84,162 COOH(C(CH3)2)3CH3 186,295 C6H4O2(OH)4 176,124 C27H46O 386,664 Uue 315
Visual Basic .NET
Module Module1
Dim atomicMass As New Dictionary(Of String, Double) From {
{"H", 1.008},
{"He", 4.002602},
{"Li", 6.94},
{"Be", 9.0121831},
{"B", 10.81},
{"C", 12.011},
{"N", 14.007},
{"O", 15.999},
{"F", 18.998403163},
{"Ne", 20.1797},
{"Na", 22.98976928},
{"Mg", 24.305},
{"Al", 26.9815385},
{"Si", 28.085},
{"P", 30.973761998},
{"S", 32.06},
{"Cl", 35.45},
{"Ar", 39.948},
{"K", 39.0983},
{"Ca", 40.078},
{"Sc", 44.955908},
{"Ti", 47.867},
{"V", 50.9415},
{"Cr", 51.9961},
{"Mn", 54.938044},
{"Fe", 55.845},
{"Co", 58.933194},
{"Ni", 58.6934},
{"Cu", 63.546},
{"Zn", 65.38},
{"Ga", 69.723},
{"Ge", 72.63},
{"As", 74.921595},
{"Se", 78.971},
{"Br", 79.904},
{"Kr", 83.798},
{"Rb", 85.4678},
{"Sr", 87.62},
{"Y", 88.90584},
{"Zr", 91.224},
{"Nb", 92.90637},
{"Mo", 95.95},
{"Ru", 101.07},
{"Rh", 102.9055},
{"Pd", 106.42},
{"Ag", 107.8682},
{"Cd", 112.414},
{"In", 114.818},
{"Sn", 118.71},
{"Sb", 121.76},
{"Te", 127.6},
{"I", 126.90447},
{"Xe", 131.293},
{"Cs", 132.90545196},
{"Ba", 137.327},
{"La", 138.90547},
{"Ce", 140.116},
{"Pr", 140.90766},
{"Nd", 144.242},
{"Pm", 145},
{"Sm", 150.36},
{"Eu", 151.964},
{"Gd", 157.25},
{"Tb", 158.92535},
{"Dy", 162.5},
{"Ho", 164.93033},
{"Er", 167.259},
{"Tm", 168.93422},
{"Yb", 173.054},
{"Lu", 174.9668},
{"Hf", 178.49},
{"Ta", 180.94788},
{"W", 183.84},
{"Re", 186.207},
{"Os", 190.23},
{"Ir", 192.217},
{"Pt", 195.084},
{"Au", 196.966569},
{"Hg", 200.592},
{"Tl", 204.38},
{"Pb", 207.2},
{"Bi", 208.9804},
{"Po", 209},
{"At", 210},
{"Rn", 222},
{"Fr", 223},
{"Ra", 226},
{"Ac", 227},
{"Th", 232.0377},
{"Pa", 231.03588},
{"U", 238.02891},
{"Np", 237},
{"Pu", 244},
{"Am", 243},
{"Cm", 247},
{"Bk", 247},
{"Cf", 251},
{"Es", 252},
{"Fm", 257},
{"Uue", 315},
{"Ubn", 299}
}
Function Evaluate(s As String) As Double
s += "["
Dim sum = 0.0
Dim symbol = ""
Dim number = ""
For i = 1 To s.Length
Dim c = s(i - 1)
If "@" <= c AndAlso c <= "[" Then
' @,A-Z
Dim n = 1
If number <> "" Then
n = Integer.Parse(number)
End If
If symbol <> "" Then
sum += atomicMass(symbol) * n
End If
If c = "[" Then
Exit For
End If
symbol = c.ToString
number = ""
ElseIf "a" <= c AndAlso c <= "z" Then
symbol += c
ElseIf "0" <= c AndAlso c <= "9" Then
number += c
Else
Throw New Exception(String.Format("Unexpected symbol {0} in molecule", c))
End If
Next
Return sum
End Function
Function ReplaceFirst(text As String, search As String, replace As String) As String
Dim pos = text.IndexOf(search)
If pos < 0 Then
Return text
Else
Return text.Substring(0, pos) + replace + text.Substring(pos + search.Length)
End If
End Function
Function ReplaceParens(s As String) As String
Dim letter = "s"c
While True
Dim start = s.IndexOf("(")
If start = -1 Then
Exit While
End If
For i = start + 1 To s.Length - 1
If s(i) = ")" Then
Dim expr = s.Substring(start + 1, i - start - 1)
Dim symbol = String.Format("@{0}", letter)
s = ReplaceFirst(s, s.Substring(start, i + 1 - start), symbol)
atomicMass(symbol) = Evaluate(expr)
letter = Chr(Asc(letter) + 1)
Exit For
End If
If s(i) = "(" Then
start = i
Continue For
End If
Next
End While
Return s
End Function
Sub Main()
Dim molecules() As String = {
"H", "H2", "H2O", "H2O2", "(HO)2", "Na2SO4", "C6H12",
"COOH(C(CH3)2)3CH3", "C6H4O2(OH)4", "C27H46O", "Uue"
}
For Each molecule In molecules
Dim mass = Evaluate(ReplaceParens(molecule))
Console.WriteLine("{0,17} -> {1,7:0.000}", molecule, mass)
Next
End Sub
End Module
- Output:
H -> 1.008
H2 -> 2.016
H2O -> 18.015
H2O2 -> 34.014
(HO)2 -> 34.014
Na2SO4 -> 142.036
C6H12 -> 84.162
COOH(C(CH3)2)3CH3 -> 186.295
C6H4O2(OH)4 -> 176.124
C27H46O -> 386.664
Uue -> 315.000
Wren
import "./fmt" for Fmt
import "./str" for Char, Str
var atomicMass = {
"H": 1.008,
"He": 4.002602,
"Li": 6.94,
"Be": 9.0121831,
"B": 10.81,
"C": 12.011,
"N": 14.007,
"O": 15.999,
"F": 18.998403163,
"Ne": 20.1797,
"Na": 22.98976928,
"Mg": 24.305,
"Al": 26.9815385,
"Si": 28.085,
"P": 30.973761998,
"S": 32.06,
"Cl": 35.45,
"Ar": 39.948,
"K": 39.0983,
"Ca": 40.078,
"Sc": 44.955908,
"Ti": 47.867,
"V": 50.9415,
"Cr": 51.9961,
"Mn": 54.938044,
"Fe": 55.845,
"Co": 58.933194,
"Ni": 58.6934,
"Cu": 63.546,
"Zn": 65.38,
"Ga": 69.723,
"Ge": 72.630,
"As": 74.921595,
"Se": 78.971,
"Br": 79.904,
"Kr": 83.798,
"Rb": 85.4678,
"Sr": 87.62,
"Y": 88.90584,
"Zr": 91.224,
"Nb": 92.90637,
"Mo": 95.95,
"Ru": 101.07,
"Rh": 102.90550,
"Pd": 106.42,
"Ag": 107.8682,
"Cd": 112.414,
"In": 114.818,
"Sn": 118.710,
"Sb": 121.760,
"Te": 127.60,
"I": 126.90447,
"Xe": 131.293,
"Cs": 132.90545196,
"Ba": 137.327,
"La": 138.90547,
"Ce": 140.116,
"Pr": 140.90766,
"Nd": 144.242,
"Pm": 145,
"Sm": 150.36,
"Eu": 151.964,
"Gd": 157.25,
"Tb": 158.92535,
"Dy": 162.500,
"Ho": 164.93033,
"Er": 167.259,
"Tm": 168.93422,
"Yb": 173.054,
"Lu": 174.9668,
"Hf": 178.49,
"Ta": 180.94788,
"W": 183.84,
"Re": 186.207,
"Os": 190.23,
"Ir": 192.217,
"Pt": 195.084,
"Au": 196.966569,
"Hg": 200.592,
"Tl": 204.38,
"Pb": 207.2,
"Bi": 208.98040,
"Po": 209,
"At": 210,
"Rn": 222,
"Fr": 223,
"Ra": 226,
"Ac": 227,
"Th": 232.0377,
"Pa": 231.03588,
"U": 238.02891,
"Np": 237,
"Pu": 244,
"Am": 243,
"Cm": 247,
"Bk": 247,
"Cf": 251,
"Es": 252,
"Fm": 257,
"Uue": 315,
"Ubn": 299
}
var evaluate = Fn.new { |s|
s = s + "[" // add end of string marker
var symbol = ""
var number = ""
var sum = 0
for (i in 0...s.count) {
var c = s[i]
if (Str.ge(c, "@") && Str.le(c, "[")) { // @, A-Z, [
var n = 1
if (number != "") n = Num.fromString(number)
if (symbol != "") sum = sum + atomicMass[symbol] * n
if (c == "[") break
symbol = c
number = ""
} else if (Char.isLower(c)) {
symbol = symbol + c
} else if (Char.isDigit(c)) {
number = number + c
} else {
Fiber.abort("Unexpected symbol '%(c)' in molecule.")
}
}
return sum
}
var replaceFirst = Fn.new { |s, from, to|
var ix = s.indexOf(from)
if (ix == -1) return s
var tail = (s.count >= ix + from.count) ? s[(ix + from.count)..-1] : ""
return s[0...ix] + to + tail
}
var replaceParens = Fn.new { |s|
var letter = "a"
while (true) {
var start = s.indexOf("(")
if (start == -1) return s
var restart = true
while (restart) {
var i = start + 1
while (i < s.count) {
if (s[i] == ")") {
var expr = s[start+1...i]
var symbol = "@%(letter)"
s = replaceFirst.call(s, s[start..i], symbol)
atomicMass[symbol] = evaluate.call(expr)
letter = String.fromByte(letter.bytes[0] + 1)
restart = false
break
}
if (s[i] == "(") {
start = i
break
}
i = i + 1
}
}
}
return s
}
var molecules = [
"H", "H2", "H2O", "H2O2", "(HO)2", "Na2SO4", "C6H12", "COOH(C(CH3)2)3CH3",
"C6H4O2(OH)4", "C27H46O", "Uue"
]
for (molecule in molecules) {
var mass = evaluate.call(replaceParens.call(molecule))
Fmt.print("$17s -> $7.3f", molecule, mass)
}
- Output:
H -> 1.008
H2 -> 2.016
H2O -> 18.015
H2O2 -> 34.014
(HO)2 -> 34.014
Na2SO4 -> 142.036
C6H12 -> 84.162
COOH(C(CH3)2)3CH3 -> 186.295
C6H4O2(OH)4 -> 176.124
C27H46O -> 386.664
Uue -> 315.000
zkl
Really bad error checking
fcn molarMass(str,mass=0.0){
while(span:=str.span("(",")",False)){ // get inner most () group
group:=str[span.xplode()]; // (CH3)
str =str.del(span.xplode()); // nuke (CH3)
w :=molarMass(group[1,-1],mass); // remove "(" & ")"
i,s2 := span[0], str[i,*];
if(m.search(s2)) // well crap, (CH3)2
{ z:=m.matched[1]; str=str.del(i,z.len()); mass=w*z.toInt() }
else mass=w;
}
ms:=List(mass); // HO --> (1.008,15.999).sum()
while(str){
if(not atomRE.search(str)) throw(Exception.ValueError);
ns,nm,n := atomRE.matched;
n=(if(n) n.toInt() else 1); // H2
ms.append(atomicMass[nm]*n);
str=str.del(ns.xplode()); // nuke H or H2
}
ms.reduce('+);
}var [const] atomicMass = Dictionary(
"Ac",227.000000, "Ag",107.868200, "Al", 26.981538, "Am",243.000000, "Ar", 39.948000,
"As", 74.921595, "At",210.000000, "Au",196.966569, "B" , 10.810000, "Ba",137.327000,
"Be", 9.012183, "Bi",208.980400, "Bk",247.000000, "Br", 79.904000, "C" , 12.011000,
"Ca", 40.078000, "Cd",112.414000, "Ce",140.116000, "Cf",251.000000, "Cl", 35.450000,
"Cm",247.000000, "Co", 58.933194, "Cr", 51.996100, "Cs",132.905452, "Cu", 63.546000,
"Dy",162.500000, "Er",167.259000, "Es",252.000000, "Eu",151.964000, "F" , 18.998403,
"Fe", 55.845000, "Fm",257.000000, "Fr",223.000000, "Ga", 69.723000, "Gd",157.250000,
"Ge", 72.630000, "H" , 1.008000, "He", 4.002602, "Hf",178.490000, "Hg",200.592000,
"Ho",164.930330, "I" ,126.904470, "In",114.818000, "Ir",192.217000, "K" , 39.098300,
"Kr", 83.798000, "La",138.905470, "Li", 6.940000, "Lu",174.966800, "Mg", 24.305000,
"Mn", 54.938044, "Mo", 95.950000, "N" , 14.007000, "Na", 22.989769, "Nb", 92.906370,
"Nd",144.242000, "Ne", 20.179700, "Ni", 58.693400, "Np",237.000000, "O" , 15.999000,
"Os",190.230000, "P" , 30.973762, "Pa",231.035880, "Pb",207.200000, "Pd",106.420000,
"Pm",145.000000, "Po",209.000000, "Pr",140.907660, "Pt",195.084000, "Pu",244.000000,
"Ra",226.000000, "Rb", 85.467800, "Re",186.207000, "Rh",102.905500, "Rn",222.000000,
"Ru",101.070000, "S" , 32.060000, "Sb",121.760000, "Sc", 44.955908, "Se", 78.971000,
"Si", 28.085000, "Sm",150.360000, "Sn",118.710000, "Sr", 87.620000, "Ta",180.947880,
"Tb",158.925350, "Te",127.600000, "Th",232.037700, "Ti", 47.867000, "Tl",204.380000,
"Tm",168.934220, "U" ,238.028910, "V" , 50.941500, "W" ,183.840000, "Xe",131.293000,
"Y" , 88.905840, "Yb",173.054000, "Zn", 65.380000, "Zr", 91.224000,
), m=RegExp("([1-9]+)"),
atomRE=fcn{ // sort by name length, build RE: "(Lu|Es|Er..|W|Y)([1-9]*)"
nms:=atomicMass.keys;
( [(nms.apply("len") : (0).max(_)) .. 1, -1].pump(List, // 2..1
'wrap(n){ nms.filter('wrap(nm){ nm.len()==n }) }).flatten()
.concat("|","(",")([1-9]*)") )
: RegExp(_);
}();foreach cstr in (T("H","H2","H2O","Na2SO4","C6H12","COOH(C(CH3)2)3CH3"))
{ println(cstr," --> ",molarMass(cstr)) }- Output:
Weight of H = 1.008. Weight of H2 = 2.016. Weight of H2O = 18.015. Weight of H2O2 = 34.014. Weight of (HO)2 = 34.014. Weight of Na2SO4 = 142.036. Weight of C6H12 = 84.162. Weight of COOH(C(CH3)2)3CH3 = 186.295. Weight of C6H4O2(OH)4 = 176.124. Weight of C27H46O = 386.664. Weight of Uue = 315.000.
H --> 1.008 H2 --> 2.016 H2O --> 18.015 Na2SO4 --> 142.036 C6H12 --> 84.162 COOH(C(CH3)2)3CH3 --> 186.295
X-script
<var $weighttab[],
-H:1.008|He:4.002602|Li:6.94|Be:9.0121831|B:10.81|C:12.011|N:14.007|O:15.999|F:18.998403163|
-Ne:20.1797|Na:22.98976928|Mg:24.305|Al:26.9815385|Si:28.085|P:30.973761998|S:32.06|Cl:35.45|
-K:39.0983|Ar:39.948|Ca:40.078|Sc:44.955908|Ti:47.867|V:50.9415|Cr:51.9961|Mn:54.938044|
-Fe:55.845|Ni:58.6934|Co:58.933194|Cu:63.546|Zn:65.38|Ga:69.723|Ge:72.63|As:74.921595|Se:78.971|
-Br:79.904|Kr:83.798|Rb:85.4678|Sr:87.62|Y:88.90584|Zr:91.224|Nb:92.90637|Mo:95.95|Ru:101.07|
-Rh:102.9055|Pd:106.42|Ag:107.8682|Cd:112.414|In:114.818|Sn:118.71|Sb:121.76|I:126.90447|Te:127.6|
-Xe:131.293|Cs:132.90545196|Ba:137.327|La:138.90547|Ce:140.116|Pr:140.90766|Nd:144.242|Pm:145|
-Sm:150.36|Eu:151.964|Gd:157.25|Tb:158.92535|Dy:162.5|Ho:164.93033|Er:167.259|Tm:168.93422|
-Yb:173.054|Lu:174.9668|Hf:178.49|Ta:180.94788|W:183.84|Re:186.207|Os:190.23|Ir:192.217|Pt:195.084|
-Au:196.966569|Hg:200.592|Tl:204.38|Pb:207.2|Bi:208.9804|Po:209|At:210|Rn:222|Fr:223|Ra:226|Ac:227|
-Pa:231.03588|Th:232.0377|Np:237|U:238.02891|Am:243|Pu:244|Cm:247|Bk:247|Cf:251|Es:252|Fm:257|
-Ubn:299|Uue:315
->
<var $level>
<var $stackTab[]>
chemicalCalculator.x
--------------------
<def charcode,<htod <stoh $1>>>
<var $name>
<var $multiplier>
<var $unusedCharacters>
!"<in <sp 1>,string>
-<set $level,0>
-<set $stackTab[0],0>
-"!
(* 1-3 characters in a row plus optional multipier. Examples: "Uee", "NaO", "COO", "Na2" *)
?"<format l><opt <format l>><opt <format l>><opt <integer>>"?
!"
-<set $name,<p 1>>
-<set $multiplier,1>
-<set $unusedCharacters,>
-<ifis <p 2>,
--<if <charcode <p 2>>'>=96,
---(* Lower case char - add to name. *)
---<append $name,<p 2>>
---<ifis <p 3>,
----<if <charcode <p 3>>'>=96,
-----(* Lower case char again - add to name. *)
-----<append $name,<p 3>>
-----,{else}
-----(* Not for this name, put in unread buffer. *)
-----<append $unusedCharacters,<p 3>>
----->
---->
---,{else}
---(* Not for this name, put in unread buffer. *)
---<append $unusedCharacters,<p 2>>
---<append $unusedCharacters,<p 3>>
--->
-->
-(* Multiplier. *)
-<set $multiplier,1>
-<ifis <p 4>,
--<ifis $unusedCharacters,
---(* Multiplier is not for this name, put in unread buffer. *)
---<append $unusedCharacters,<p 4>>
---,{else}
---(* Use as multiplier. *)
---<set $multiplier,<p 4>>
--->
-->
-
-(* Unread unused characters. *)
-<unread $unusedCharacters>
-
-(* Update weight. *)
-<update $stackTab[$level],+$weightTab[$name]*$multiplier,3>
-"!
(* Beginning of group. *)
?"("?
!"
-<update $level,+1>
-<set $stackTab[$level],0>
-"!
(* End of group. *)
?")<opt <integer>>"?
!"
-<ifis <p 1>,
--<update $stackTab[$level],*<p 1>,3>
-->
-<update $stackTab[<calc $level-1>],+$stackTab[$level],3>
-<update $level,-1>
-"!
?"<eof>"?
!"
-<wcons Weight of <sp 1> = $stackTab[$level].>
-<r>
-"!
!"<r $stackTab[$level]>"!
--------------
<function assert,
-<unless $1=<c chemicalCalculator,$2>,<wcons <c chemicalCalculator,$2>!= $1.>>
->
<assert 1.008,H>
<assert 2.016,H2>
<assert 18.015,H2O>
<assert 34.014,H2O2>
<assert 34.014,(HO)2>
<assert 142.036,Na2SO4>
<assert 84.162,C6H12>
<assert 186.295,COOH(C(CH3)2)3CH3>
<assert 176.124,C6H4O2(OH)4>
<assert 386.664,C27H46O>
<assert 315 ,Uue>- Output:
Weight of H = 1.008.
Weight of H2 = 2.016.
Weight of H2O = 18.015.
Weight of H2O2 = 34.014.
Weight of (HO)2 = 34.014.
Weight of Na2SO4 = 142.036.
Weight of C6H12 = 84.162.
Weight of COOH(C(CH3)2)3CH3 = 186.295.
Weight of C6H4O2(OH)4 = 176.124.
Weight of C27H46O = 386.664.
Weight of Uue = 315.000.