Molar masses of compounds

Question

Task

Write a program that takes in a compound made solely of elements with an atomic number less than or equal to 92 (Uranium), and outputs the molar mass of the compound in grams/mole.

Rules and Restrictions

• You may not use a function that directly calculates molar masses for you.
• Your program must be able to run on an offline machine.
• You MAY use a separate data file. Contents of this file must be provided.
• Your score is the length of your program in bytes, plus the the length of your data file in bytes, should you choose to use one.
• This is code-golf, therefore, lowest score wins.

Input

A string containing the compound. This string may be read through STDIN, passed as an argument, or set to a variable (please specify which). The following are all valid inputs:

• CH2 (one Carbon, two Hydrogens)
• (CH2)8 (8 Carbons, 16 Hydrogens)
• U (1 Uranium)

Your program is not required to function for embedded parentheses (i.e. ((CH3)2N4)4), nor for any compound that contains an element with atomic number greater than 92. If your program does not function for either of the above two cases, it must output Invalid formula for such cases - no undefined behavior.

Output

You should output, to STDOUT or to a variable, the molar mass of the compound in grams/mole. A list of atomic masses of elements is available here (Wikipedia). Your answer should be accurate to the decimal place for compounds containing fewer than 100 atoms (rounded).

If the input is invalid, Invalid formula must be outputted.

Information on calculating the molar mass of a compound in grams/mole (Wikipedia).

Examples

Input                   Output
H2O                     18.015
O                       15.999 (16 acceptable)
C6H2(NO2)3CH3           227.132
FOOF                    69.995
C6H12Op3                Invalid formula
Np                      237 (or Invalid formula)
((C)3)4                 144.132 (or Invalid formula)
CodeGolf                Invalid formula

Answer 1

Bash, 978 708 675 673 650 636 632 631 598 594

211 bytes for the program and 382 bytes for the data.

Input is on STDIN, output is on STDOUT. WARNING: creates files called g and a, if they exist, they will be overwritten!

zcat y>g 2>a
s=(`sed 's/[A-Z][a-z]*/& /g;q'<g`)
p=1.008
v=`sed 's/[0-9]\+/*&/g;s/(/+(0/g'`
r=(`tail -1 g`)
for n in {0..91};{
p=`bc<<<$p+${r[n]}`
v=${v//${s[n]}/+$p}
}
o=`bc<<<0$v 2>a`
echo ${o:-Invalid formula}

Data file

This requires a file called y, which is the zopfli-compressed form of this data (no trailing newline). zopfli is a gzip-compatible compression algorithm and can be decompressed with standard gzip tools. It was run with 1024 iterations (this is probably too much). The last 8 bytes were then removed.

HHeLiBeBCNOFNeNaMgAlSiPSClKArCaScTiVCrMnFeNiCoCuZnGaGeAsSeBrKrRbSrYZrNbMoTcRuRhPdAgCdInSnSbITeXeCsBaLaCePrNdPmSmEuGdTbDyHoErTmYbLuHfTaWReOsIrPtAuHgTlPbBiPoAtRnFrRaAcPaThU
0 2.995 2.937 2.072 1.798 1.201 1.996 1.992 2.999 1.182 2.81 1.315 2.677 1.103 2.889 1.086 3.39 3.648 .850 .130 4.878 2.911 3.075 1.054 2.942 .907 2.848 .24 4.613 1.834 4.346 2.904 2.292 4.038 .944 3.894 1.670 2.152 1.286 2.318 1.682 3.054 2.04 3.07 1.836 3.514 1.448 4.543 2.407 3.892 3.050 5.144 .696 3.693 1.612 4.422 1.578 1.211 .792 3.334 .758 5.36 1.604 5.286 1.675 3.575 2.43 2.329 1.675 4.120 1.913 3.523 2.458 2.892 2.367 4.023 1.987 2.867 1.883 3.625 3.788 2.82 1.78 .02 1 12 1 3 1 4.036 1.002 5.991

The base64 of y is (use base64 -d to reproduce the original file):

H4sIAAAAAAACAwTB226DMAwA0G9LvEJQIbVi70LfHPBoJAiSaR729zsnBB2LVw/x0UWNMm1up4IE
+90ZCC1cvsCm2mkscEJ71l56dRept7ulTDY/Lebp5CW19MLVbbAOlSrlgfVH4fIyCihaXPGg49b6
lfPHXzhvxsecxxZ+Wb6TPq7B8O1a2HjH7Aue7p1qZ0ncgsKvz/8WxuRGoigGgfcfxYvA8r7kn9iA
ei6ohAt/+lzuihmD1PFnMrdIV0PeNfOczh3Ylrw8hnHaM6w1WC8V3X4hcYjOfbKlTyz0pewsP5nh
plOUK9mkPzkd4HLiCbktIGyQI5uaUvZzNBrwLhOf9hJij+Jo5WBf6mHLfh2OFqeaxOHbaGAZl5mL
h5UBI3Hlx99GX4llPumDjgw+NIee7uCaRbrZkzluIhJYi2E0ZU2gb5OnYBTSJQMRfv91irmCz4KK
B5Va5J7T7IGjHnR22PeAd+m3F3KW/voz4BMFPGNgxHE0Loq65M6+Pw==

The md5sum is d392b0f5516033f2ae0985745f299efd.

Explanation

The numbers in the file are increments of relative atomic mass (so the relative atomic mass of lithium is 1.008 + 0 + 2.995 + 2.937).

This script works by converting the chemical formula into an arithmetical expression with + and *, replacing each symbol with its relative atomic mass, then feeding the expression to bc. If the formula contains invalid symbols, bc will give a syntax error and output nothing to STDOUT; in that case, the output is Invalid formula.

If STDIN is empty, the output is 0. Nested brackets are supported.

zcat y>g 2>a # Unzip the file y and output result to the file g. Send standard error to file a (there will be an error because the last 8 bytes are missing)
s=(`sed 's/[A-Z][a-z]*/& /g;q'<g`)  # Read from g to sed; append a space after any capital letter optionally followed by a lowercase letter; exit at the end of the first line so the atomic masses are not processed in this way; parse result as space-separated array and save to variable $s
p=1.008 # In the upcoming loop, $p is the value obtained in the previous iteration
v=`sed 's/[0-9]\+/*&/g;s/(/+(0/g'` # Read from standard input to sed; prepend a * after any sequence of digits; replace ( with +(0; save to $v
r=(`tail -1 g`) # Get the last line of file g; parse as space-separated array; save to $r
for n in {0..91};{ # Loop once for each number from 0 to 91; set $n to the current number each iteration
p=`bc<<<$p+${r[n]}` # Concatenate $p, + and the next number from $r; send to bc and evaluate as arithmetic expression; save to $p (i.e. add the next increment from the file to $p)
v=${v//${s[n]}/+$p} # Replace every occurence of the current element symbol with + and $p (i.e. replace each symbol with a + and its relative atomic mass
} # end loop
o=`bc<<<0$v 2>a` # Prepend 0 to $v; send to bc and evaluate as arithmetic expression; redirect any errors on standard error to the file a; save result to $o
echo ${o:-Invalid formula} # If $o is empty (if there was a syntax error), output Invalid formula; otherwise output $o

Example

C6H2(NO2)3CH3  #input
C*6H*2+(0NO*2)*3CH*3  #after line 3
+12.011*6+*1.008*2+(0+14.007+15.999*2)*3+12.011+1.008*3  #after the loop in lines 4-6
0+12.011*6+*1.008*2+(0+14.007+15.999*2)*3+12.011+1.008*3  #given to bc in line 7
227.132 #output as evaluated by bc

Answer 2

Perl - 924

It uses a series of regex substitution operations on the inputted formula to expand the subscripted elements and groups, replace the elements with atomic weights, and transform it into a sequence of additions which it then evaluates.

$_=<>;chop;@g='H1008He4003Li6940Be9012B10810C12011N14007O15999F18998Ne20179Na22989Mg24305Al26981Si28085P30974S32060Cl35450Ar39948K39098Ca40078Sc44955Ti47867V50942Cr51996Mn54938Fe55845Co58933Ni58693Cu63546Zn65380Ga69723Ge72630As74922Se78960Br79904Kr83798Rb85468Sr87620Y88906Zr91224Nb92906Mo95960Tc98Ru101070Rh102906Pd106420Ag107868Cd112411In114818Sn118710Sb121760Te127600I126904Xe131293Cs132905Ba137327La138905Ce140116Pr140907Nd144242Pm145Sm150360Eu151964Gd157250Tb158925Dy162500Ho164930Er167259Tm168934Yb173054Lu174967Hf178490Ta180948W183840Re186207Os190230Ir192217Pt195084Au196967Hg200592Tl204380Pb207200Bi208980Po209At210Rn222Fr223Ra226Ac227Th232038Pa231036U238028'=~/(\D+)([\d\.]+)/g;for$b(0..91){$d=2*$b+1;$g[$d]=$g[$d]>999?$g[$d]/1000:$g[$d]}%h=@g;for$a('(\(((?>[^()]|(?1))*)\))(\d+)','()([A-Z][a-z]?)(\d+)'){for(;s/$a/$2x$3/e;){}}s/([A-Z][a-z]?)/($h{$1}||_).'+'/ge;if(/_/){print'Invalid formula';exit}$_.=0;print eval;

Answer 3

Mathematica 9 - 247 227

This is clearly cheating as I'm using a function that directly calculates atomatic masses (but not molar masses!):

r=StringReplace;f[s_]:=Check[ToExpression@r[r[r[s,x:RegularExpression["[A-Z][a-z]*"]:>"ElementData[\""<>x<>"\",\"AtomicWeight\"]+"],x:DigitCharacter..:>"*"<>x<>"+"],{"+*"->"*","+"~~EndOfString->"","+)"->")"}],"Invalid formula"]

Usage: Call the function f with a string containing the formula, the output will be the mass.

Test:

f["H2O"]           (* => 18.0153 *)
f["O"]             (* => 15.9994 *)
f["C6H2(NO2)3CH3"] (* => 227.131 *)
f["FOOF"]          (* => 69.9956 *)
f["C6H12Op3"]      (* => Invalid formula *)
f["Np"]            (* => 237 *)
f["((C)3)4"]       (* => 144.128 *)
f["CodeGolf"]      (* => Invalid formula *)

Mathematica 10 doesn't output a raw number, but a number with a unit, so that may not be acceptable.

Answer 4

Javascript, 1002

Input is in q and output is in a. I was unsure of what the rules for rounding were, so I truncated to 3 places after the decimal (or fewer, if digits were unavailable from Wikipedia).

H=1.008
He=4.002
Li=6.94
Be=9.012
B=10.812
C=12.011
N=14.007
O=15.999
F=18.998
Ne=20.179
Na=22.989
Mg=24.305
Al=26.981
Si=28.085
P=30.973
S=32.06
Cl=35.45
Ar=39.948
K=39.098
Ca=40.078
Sc=44.955
Ti=47.867
V=50.941
Cr=51.996
Mn=54.938
Fe=55.845
Co=58.933
Ni=58.693
Cu=63.546
Zn=65.38
Ga=69.723
Ge=72.630
As=74.921
Se=78.96
Br=79.904
Kr=83.798
Rb=85.467
Sr=87.62
Y=88.905
Zr=91.224
Nb=92.906
Mo=95.96
Tc=98
Ru=101.07
Rh=102.905
Pd=106.42
Ag=107.868
Cd=112.411
In=114.818
Sn=118.710
Sb=121.760
Te=127.60
I=126.904
Xe=131.293
Cs=132.905
Ba=137.327
La=138.905
Ce=140.116
Pr=140.907
Nd=144.242
Pm=145
Sm=150.36
Eu=151.964
Gd=157.25
Tb=158.925
Dy=162.500
Ho=164.930
Er=167.259
Tm=168.934
Yb=173.054
Lu=174.966
Hf=178.49
Ta=180.947
W=183.84
Re=186.207
Os=190.23
Ir=192.217
Pt=195.084
Au=196.966
Hg=200.592
Tl=204.38
Pb=207.2
Bi=208.980
Po=209
At=210
Rn=222
Fr=223
Ra=226
Ac=227
Th=232.038
Pa=231.035
U=238.028
try{a=eval(q.replace(/(\d+)/g,'*$1').replace(/(\w)(?=[A-Z\(])/g,'$1+'))}catch(e){a="Invalid formula"}

Answer 5

Javascript (E6) 1231

As a function with the input as argument and returning the output. Precision: 3 decimal digits

Use regexp to transform the chemical formula in a simple arithmethic expression, with sums and products, replacing:

• ( with +(
• any numeric sequence with '*', then the numeric sequence
• any Capital letter followed by letters with '+', then the atomic mass of the corresponding element (if found)

Then the expression is evaluated and the value returned. In case of errors or if value is NaN (or zero) then function returns 'Invalid formula'

Now I see that all other answers use the same method ... oh well here is the javascript version

F=f=>{
  T={H:1.008,He:4.002,Li:6.94,Be:9.012,B:10.81,C:12.011
  ,N:14.007,O:15.999,F:18.998,Ne:20.179,Na:22.989,Mg:24.305
  ,Al:26.981,Si:28.085,P:30.973,S:32.06,Cl:35.45,Ar:39.948
  ,K:39.098,Ca:40.078,Sc:44.955,Ti:47.867,V:50.941,Cr:51.996,Mn:54.938
  ,Fe:55.845,Co:58.933,Ni:58.693,Cu:63.546,Zn:65.38,Ga:69.723,Ge:72.630
  ,As:74.921,Se:78.96,Br:79.904,Kr:83.798,Rb:85.467,Sr:87.62,Y:88.905,Zr:91.224
  ,Nb:92.906,Mo:95.96,Tc:98,Ru:101.07,Rh:102.905,Pd:106.42,Ag:107.868,Cd:112.411
  ,In:114.818,Sn:118.710,Sb:121.760,Te:127.60,I:126.904,Xe:131.293
  ,Cs:132.905,Ba:137.327,La:138.905,Ce:140.116,Pr:140.907,Nd:144.242,Pm:145
  ,Sm:150.36,Eu:151.964,Gd:157.25,Tb:158.925,Dy:162.500,Ho:164.930,Er:167.259
  ,Tm:168.934,Yb:173.054,Lu:174.966,Hf:178.49,Ta:180.947,W:183.84,Re:186.207
  ,Os:190.23,Ir:192.217,Pt:195.084,Au:196.966,Hg:200.592,Tl:204.38,Pb:207.2
  ,Bi:208.980,Po:209,At:210,Rn:222,Fr:223,Ra:226,Ac:227,Th:232.038,Pa:231.035
  ,U:238.028,Np:237,Pu:244,Am:243,Cm:247,Bk:247,Cf:251,Es:252,Fm:257,Md:258
  ,No:259,Lr:266,Rf:267,Db:268,Sg:269,Bh:270,Hs:269,Mt:278
  ,Ds:281,Rg:281,Cn:285,Uut:286,Fl:289,Uup:289,Lv:293,Uus:294,Uuo:294};
  e='Invalid formula';
  try{return eval(f.replace(/([A-Z][a-z]*)|(\d+)|(\()/g,(f,a,b,c)=>c?'+(':b?'*'+b:a='+'+T[a]))||e}
  catch(x){}return e
}

Answer 6

PHP — 793 (583 + 210)

Largely outdistanced by professorfish's answer, who is using a similar method, but hey… The symbols and the masses are gzip-compressed in the file a obtained with the following code:

$symbolsList = ['H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mg', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', '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'];
$massesList = [1.008, 4.003, 6.94, 9.012, 10.81, 12.011, 14.007, 15.999, 18.998, 20.18, 22.99, 24.305, 26.982, 28.085, 30.974, 32.06, 35.45, 39.948, 39.098, 40.078, 44.956, 47.867, 50.942, 51.996, 54.938, 55.845, 58.933, 58.6934, 63.546, 65.38, 69.726, 72.630, 74.922, 78.96, 79.904, 83.798, 85.468, 87.62, 88.906, 91.224, 92.906, 95.96, 98, 101.07, 102.906, 106.42, 107.868, 112.411, 114.818, 118.710, 121.760, 127.60, 126.904, 131.293, 132.905, 137.327, 138.905, 140.116, 140.908, 144.242, 145, 150.36, 151.964, 157.25, 158.925, 162.5, 164.93, 167.259, 168.934, 173.054, 174.967, 178.49, 180.948, 183.84, 186.207, 190.23, 192.217, 195.084, 196.967, 200.592, 204.38, 207.2, 208.98, 209, 210, 222, 223, 226, 227, 232.038, 231.036, 238.029];

$fileArrayContent = [$symbolsList, $massesList];
$fileStringContent = json_encode($fileArrayContent);

$file = gzopen('a', 'w9');
gzwrite($file, $fileStringContent);
gzclose($file);

The formula should be stored in the $f variable:

$a=json_decode(gzfile('a')[0]);$r=@eval('return '.str_replace($a[0],$a[1],preg_replace(['#(?<=(?!\().)(\(|'.implode('|',$a[0]).')#','#\d+#'],['+${1}','*$0'],$f)).';');echo error_get_last()?'Invalid formula':$r;

Here is the ungolfed and commented version:

// Recover the data stored in the compressed file
$fileStringContent = gzfile('a')[0];
$fileArrayContent = json_decode($fileStringContent);
$symbolsList = $fileArrayContent[0];
$massesList = $fileArrayContent[1];

$formula = preg_replace('#(?<=(?!\().)(\(|'. implode('|', $symbolsList) .')#', '+${1}', $formula); // Add a "+" before each opening paranthesis and symbol not at the beginning of the string and not preceded by an opening paranthesis
$formula = preg_replace('#\d+#', '*$0', $formula); // Add a "*" before each number

$formula = str_replace($symbolsList, $massesList, $formula); // Replace each symbol with its corresponding mass

$result = @eval('return '. $formula .';'); // Evaluate the value without showing the errors
echo error_get_last() ? 'Invalid formula' : $result; // Print the value, or "Invalid formula" if there was an error

Answer 7

Scala, 1077

I see all your solutions in dynamically typed languages with cop-outs like eval or built-in atomic mass function and raise you a statically-typed language solution:

object M{type S=String;type Z=(Int,S)
val d="H  *dHe JVLi inBe!!rB !5\"C !AiN !W!O !l3F \".*Ne\":_Na\"XUMg\"fUAl#%#Si#0iP #OOS #[&Cl$!,Ar$P|K $GxCa$RBSc%(7Ti%G5V %gwCr%s.Mn&4JFe&>)Co&^yNi&\\ECu'2\"Zn'ERGa'seGe(4^As(M#Se(x Br)$$Kr)MLRb)_5Sr)v,Y *%kZr*>LNb*PBMo*ppTc+(TRu+I4Rh+\\ePd,$,Ag,3RCd,cqIn,}LSn-HrSb-i>Te.IJI .B$Xe.peCs/#sBa/RwLa/ccCe/pXPr/y!Nd0>NPm0FTSm1!VEu12\\Gd1jrTb1|aDy2DdHo2^VEr2wATm3+0Yb3W Lu3k@Hf42nTa4L{W 4kfRe5&wOs5QdIr5fqPt6'BAu6;DHg6azTl7,8Pb7J8Bi7]2Po7]FAt7h$Rn9+bFr96@Ra9V8Ac9`tTh:8NPa:-mU :x4".grouped(5).map{s=>(s.take(2).trim,s(2)*8836+s(3)*94+s(4)-285792)}.toMap
def k(n:S):Z={val x=n.takeWhile(_.isDigit);(if(x=="")1 else x.toInt,n drop x.length)}
def o(m:S):Z={if(m(0)==40){val(i,s)=a(m.tail);if(s(0)!=41)???;val(j,t)=k(s.tail);(j*i,t)}else{val l=if(m.size>1&&m(1).isLower)2 else 1;val(i,s)=d(m.take(l))->m.drop(l);val(j,t)=k(s);(j*i,t)}}
def a(m:S)={var(r,s)=(m,0);do{val(y,z)=o(r);r=z;s+=y}while(r!=""&&r(0)!=41);s->r}
def main(q:Array[S]){println(try{val(m,s)=a(io.Source.stdin.getLines.next);if(s!="")???;m/1e3}catch{case _=>"Invalid formula"})}}

I should consider some compression for the data, but for now let's just have the atomic masses in base 94, uncompressed.