atom_num.cc

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#define EXTERN
#include <cstdio>
#include <cstring>
#include <cstdlib>
#include "input.h"
#include <physconst.h>
#include "global.h"
#include "defines.h"

namespace psi { namespace input {

void atom_num(char *A,  double *C)
{
 int i=0;
 if(!strcmp(A,"GHOST") || !strcmp(A,"G")){
  *C = 0.00;
  }
else if(!strcmp(A,"H") || !strcmp(A,"HYDROGEN")){
  *C = 1.00;
 }
else if(!strcmp(A,"HE") || !strcmp(A,"HELIUM")){
  *C = 2.00;
 }
else if(!strcmp(A,"LI")|| !strcmp(A,"LITHIUM")){
  *C = 3.00;
 }
else if(!strcmp(A,"BE")|| !strcmp(A,"BERYLLIUM")){
  *C = 4.00;
 }
else if(!strcmp(A,"B")|| !strcmp(A,"BORON")){
  *C = 5.00;
 }
else if(!strcmp(A,"C") || !strcmp(A,"CARBON")){
  *C = 6.00;
 }
else if(!strcmp(A,"N") || !strcmp(A,"NITROGEN")){
  *C = 7.00;
 }
else if(!strcmp(A,"O") || !strcmp(A,"OXYGEN")){
  *C = 8.00;
 }
else if(!strcmp(A,"F") || !strcmp(A,"FLUORINE")){
  *C = 9.00;
 }
else if(!strcmp(A,"NE") || !strcmp(A,"NEON")){
  *C = 10.00;
 }
else if(!strcmp(A,"NA") || !strcmp(A,"SODIUM")){
  *C = 11.00;
 }
else if(!strcmp(A,"MG") || !strcmp(A,"MAGNESIUM")){
  *C = 12.00;
 }
else if(!strcmp(A,"AL") || !strcmp(A,"ALUMINUM")){
  *C = 13.00;
 }
else if(!strcmp(A,"SI") || !strcmp(A,"SILICON")){
  *C = 14.00;
 }
else if(!strcmp(A,"P") || !strcmp(A,"PHOSPHORUS")){
  *C = 15.00;
 }
else if(!strcmp(A,"S") || !strcmp(A,"SULPHUR") || !strcmp(A,"SULFUR")){
  *C = 16.00;
 }
else if(!strcmp(A,"CL") || !strcmp(A,"CHLORINE")){
  *C = 17.00;
 }
else if(!strcmp(A,"AR") || !strcmp(A,"ARGON")){
  *C = 18.00;
 }
else if(!strcmp(A,"K") || !strcmp(A,"POTASSIUM")){
  *C = 19.00;
 }
else if(!strcmp(A,"CA") || !strcmp(A,"CALCIUM")){
  *C = 20.00;
 }
else if(!strcmp(A,"SC") || !strcmp(A,"SCANDIUM")){
  *C = 21.00;
 }
else if(!strcmp(A,"TI") || !strcmp(A,"TITANIUM")){
  *C = 22.00;
 }
else if(!strcmp(A,"V") || !strcmp(A,"VANADIUM")){
  *C = 23.00;
 }
else if(!strcmp(A,"CR") || !strcmp(A,"CHROMIUM")){
  *C = 24.00;
 }
else if(!strcmp(A,"MN") || !strcmp(A,"MANGANESE")){
  *C = 25.00;
 }
else if(!strcmp(A,"FE") || !strcmp(A,"IRON")){
  *C = 26.00;
 }
else if(!strcmp(A,"CO") || !strcmp(A,"COBALT")){
  *C = 27.00;
 }
else if(!strcmp(A,"NI") || !strcmp(A,"NICKEL")){
  *C = 28.00;
 }
else if(!strcmp(A,"CU") || !strcmp(A,"COPPER")){
  *C = 29.00;
 }
else if(!strcmp(A,"ZN") || !strcmp(A,"ZINC")){
  *C = 30.00;
 }
else if(!strcmp(A,"GA") || !strcmp(A,"GALLIUM")){
  *C = 31.00;
 }
else if(!strcmp(A,"GE") || !strcmp(A,"GERMANIUM")){
  *C = 32.00;
 }
else if(!strcmp(A,"AS") || !strcmp(A,"ARSENIC")){
  *C = 33.00;
 }
else if(!strcmp(A,"SE") || !strcmp(A,"SELENIUM")){
  *C = 34.00;
 }
else if(!strcmp(A,"BR") || !strcmp(A,"BROMINE")){
  *C = 35.00;
 }
else if(!strcmp(A,"KR") || !strcmp(A,"KRYPTON")){
  *C = 36.00;
 }
else if(!strcmp(A,"RB") || !strcmp(A,"RUBIDIUM")){
  *C = 37.00;
 }
else if(!strcmp(A,"SR") || !strcmp(A,"STRONTIUM")){
  *C = 38.00;
 }
else if(!strcmp(A,"Y") || !strcmp(A,"YTTRIUM")){
  *C = 39.00;
 }
else if(!strcmp(A,"ZR") || !strcmp(A,"ZIRCONIUM")){
  *C = 40.00;
 }
else if(!strcmp(A,"NB") || !strcmp(A,"NIOBIUM")){
  *C = 41.00;
 }
else if(!strcmp(A,"MO") || !strcmp(A,"MOLYBDENUM")){
  *C = 42.00;
 }
else if(!strcmp(A,"TC") || !strcmp(A,"TECHNETIUM")){
  *C = 43.00;
 }
else if(!strcmp(A,"RU") || !strcmp(A,"RUTHENIUM")){
  *C = 44.00;
 }
else if(!strcmp(A,"RH") || !strcmp(A,"RHODIUM")){
  *C = 45.00;
 }
else if(!strcmp(A,"PD") || !strcmp(A,"PALLADIUM")){
  *C = 46.00;
 }
else if(!strcmp(A,"AG") || !strcmp(A,"SILVER")){
  *C = 47.00;
 }
else if(!strcmp(A,"CD") || !strcmp(A,"CADMIUM")){
  *C = 48.00;
 }
else if(!strcmp(A,"IN") || !strcmp(A,"INDIUM")){
  *C = 49.00;
 }
else if(!strcmp(A,"SN") || !strcmp(A,"TIN")){
  *C = 50.00;
 }
else if(!strcmp(A,"SB") || !strcmp(A,"ANTIMONY")){
  *C = 51.00;
 }
else if(!strcmp(A,"TE") || !strcmp(A,"TELLURIUM")){
  *C = 52.00;
 }
else if(!strcmp(A,"I") || !strcmp(A,"IODINE")){
  *C = 53.00;
 }
else if(!strcmp(A,"XE") || !strcmp(A,"XENON")){
  *C = 54.00;
 }
else if(!strcmp(A,"CS") || !strcmp(A,"CESIUM")){
  *C = 55.00;
 }
else if(!strcmp(A,"BA") || !strcmp(A,"BARIUM")){
  *C = 56.00;
 }
else if(!strcmp(A,"LA") || !strcmp(A,"LANTHANUM")){
  *C = 57.00;
 }
else if(!strcmp(A,"CE") || !strcmp(A,"CERIUM")){
  *C = 58.00;
 }
else if(!strcmp(A,"PR") || !strcmp(A,"PRASEODYMIUM")){
  *C = 59.00;
 }
else if(!strcmp(A,"ND") || !strcmp(A,"NEODYMIUM")){
  *C = 60.00;
 }
else if(!strcmp(A,"PM") || !strcmp(A,"PROMETHIUM")){
  *C = 61.00;
 }
else if(!strcmp(A,"SM") || !strcmp(A,"SAMARIUM")){
  *C = 62.00;
 }
else if(!strcmp(A,"EU") || !strcmp(A,"EUROPIUM")){
  *C = 63.00;
 }
else if(!strcmp(A,"GD") || !strcmp(A,"GADOLINIUM")){
  *C = 64.00;
 }
else if(!strcmp(A,"TB") || !strcmp(A,"TERBIUM")){
  *C = 65.00;
 }
else if(!strcmp(A,"DY") || !strcmp(A,"DYSPROSIUM")){
  *C = 66.00;
 }
else if(!strcmp(A,"HO") || !strcmp(A,"HOLMIUM")){
  *C = 67.00;
 }
else if(!strcmp(A,"ER") || !strcmp(A,"ERBIUM")){
  *C = 68.00;
 }
else if(!strcmp(A,"TM") || !strcmp(A,"THULIUM")){
  *C = 69.00;
 }
else if(!strcmp(A,"YB") || !strcmp(A,"YTTERBIUM")){
  *C = 70.00;
 }
else if(!strcmp(A,"LU") || !strcmp(A,"LUTETIUM")){
  *C = 71.00;
 }
else if(!strcmp(A,"HF") || !strcmp(A,"HAFNIUM")){
  *C = 72.00;
 }
else if(!strcmp(A,"TA") || !strcmp(A,"TANTALUM")){
  *C = 73.00;
 }
else if(!strcmp(A,"W") || !strcmp(A,"TUNGSTEN")){
  *C = 74.00;
 }
else if(!strcmp(A,"RE") || !strcmp(A,"RHENIUM")){
  *C = 75.00;
 }
else if(!strcmp(A,"OS") || !strcmp(A,"OSMIUM")){
  *C = 76.00;
 }
else if(!strcmp(A,"IR") || !strcmp(A,"IRIDIUM")){
  *C = 77.00;
 }
else if(!strcmp(A,"PT") || !strcmp(A,"PLATINUM")){
  *C = 78.00;
 }
else if(!strcmp(A,"AU") || !strcmp(A,"GOLD")){
  *C = 79.00;
 }
else if(!strcmp(A,"HG") || !strcmp(A,"MERCURY")){
  *C = 80.00;
 }
else if(!strcmp(A,"TL") || !strcmp(A,"THALLIUM")){
  *C = 81.00;
 }
else if(!strcmp(A,"PB") || !strcmp(A,"LEAD")){
  *C = 82.00;
 }
else if(!strcmp(A,"BI") || !strcmp(A,"BISMUTH")){
  *C = 83.00;
 }
else if(!strcmp(A,"PO") || !strcmp(A,"POLONIUM")){
  *C = 84.00;
 }
else if(!strcmp(A,"AT") || !strcmp(A,"ASTATINE")){
  *C = 85.00;
 }
else if(!strcmp(A,"RN") || !strcmp(A,"RADON")){
  *C = 86.00;
 }
else if(!strcmp(A,"FR") || !strcmp(A,"FRANCIUM")){
  *C = 87.00;
 }
else if(!strcmp(A,"RA") || !strcmp(A,"RADIUM")){
  *C = 88.00;
 }
else if(!strcmp(A,"AC") || !strcmp(A,"ACTINIUM")){
  *C = 89.00;
 }
else if(!strcmp(A,"TH") || !strcmp(A,"THORIUM")){
  *C = 90.00;
 }
else if(!strcmp(A,"PA") || !strcmp(A,"PROTACTINIUM")){
  *C = 91.00;
 }
else if(!strcmp(A,"U") || !strcmp(A,"URANIUM")){
  *C = 92.00;
 }
else if(!strcmp(A,"NP") || !strcmp(A,"NEPTUNIUM")){
  *C = 93.00;
 }
else if(!strcmp(A,"PU") || !strcmp(A,"PLUTONIUM")){
  *C = 94.00;
 }
else if(!strcmp(A,"AM") || !strcmp(A,"AMERICIUM")){
  *C = 95.00;
 }
else if(!strcmp(A,"CM") || !strcmp(A,"CURIUM")){
  *C = 96.00;
 }
else if(!strcmp(A,"BK") || !strcmp(A,"BERKELIUM")){
  *C = 97.00;
 }
else if(!strcmp(A,"CF") || !strcmp(A,"CALELSE IFORNIUM")){
  *C = 98.00;
 }
else if(!strcmp(A,"ES") || !strcmp(A,"EINSTEINIUM")){
  *C = 99.00;
 }
else if(!strcmp(A,"FM") || !strcmp(A,"FERMIUM")){
  *C = 100.00;
 }
else if(!strcmp(A,"MD") || !strcmp(A,"MENDELEVIUM")){
  *C = 101.00;
 }
else if(!strcmp(A,"NO") || !strcmp(A,"NOBELIUM")){
  *C = 102.00;
 }
else if(!strcmp(A,"LR") || !strcmp(A,"LAWRENCIUM")){
  *C = 103.00;
 }
else if(!strcmp(A,"UNQ")){
  *C = 104.00;
 }
else if(!strcmp(A,"UNP")){
  *C = 105.00;
 }
else if(!strcmp(A,"UNH")){
  *C = 106.00;
 }
else if(!strcmp(A,"UNS")){
  *C = 107.00;
 }
else if (i = atoi(A)) {
  *C = (double) i;
 }
else
  punt("Unrecognized atom symbol/name!");
}

}} // namespace psi::input

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