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ReadFrcFile.c
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Created
Thu, Sep 12, 07:18

ReadFrcFile.c
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/*
* This routine reads the data from a .frc forcefield file and stores it in
* dynamically allocated memory. This allows for fast searches of the
* file.
*
*/
#include "msi2lmp.h"
#include "Forcefield.h"
#include <stdlib.h>
#include <string.h>
struct FrcFieldItem ff_atomtypes, equivalence, ff_vdw, ff_bond, ff_morse, ff_ang, ff_tor, ff_oop,
ff_bonbon, ff_bonang, ff_angtor, ff_angangtor, ff_endbontor, ff_midbontor, ff_angang, ff_bonbon13;
void ClearFrcData(void)
{
ClearFrcItem(&ff_atomtypes);
ClearFrcItem(&equivalence);
ClearFrcItem(&ff_vdw);
ClearFrcItem(&ff_bond);
if (forcefield & FF_TYPE_CLASS1) { /* Morse bond terms for class I */
ClearFrcItem(&ff_morse);
}
ClearFrcItem(&ff_ang);
ClearFrcItem(&ff_tor);
ClearFrcItem(&ff_oop);
if (forcefield & FF_TYPE_CLASS2) { /* Cross terms for class II */
ClearFrcItem(&ff_bonbon);
ClearFrcItem(&ff_bonang);
ClearFrcItem(&ff_angtor);
ClearFrcItem(&ff_angangtor);
ClearFrcItem(&ff_endbontor);
ClearFrcItem(&ff_midbontor);
ClearFrcItem(&ff_bonbon13);
ClearFrcItem(&ff_angang);
}
}
void ReadFrcFile(void)
{
const char *val;
/* Open Forcefield File */
if ( (FrcF = fopen(FrcFileName,"r")) == NULL ) {
fprintf(stderr,"Cannot open %s\n", FrcFileName);
exit(72);
}
InitializeItems(); /* sets keywords, number of members and number of
parameters for each structure */
/* allocate memory to and search and fill each structure */
val = SearchAndCheck("type");
if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) {
if (strcmp(val,"A-B") == 0) {
ljtypeflag = 0;
} else {
fprintf(stderr," Inconsistent data in force field file.\n"
" Expected: 'A-B' type non-bonded data, found: %s\n",val);
exit(73);
}
} else if (forcefield & FF_TYPE_CLASS2) {
if (strcmp(val,"r-eps") == 0) {
ljtypeflag = 1;
} else {
fprintf(stderr,"Inconsistent parameter file.\n"
" Expected: 'r-eps' type non-bonded data, found: %s\n",val);
exit(74);
}
}
free((void *)val);
SearchAndFill(&ff_atomtypes);
SearchAndFill(&equivalence);
SearchAndFill(&ff_vdw);
SearchAndFill(&ff_bond);
if (forcefield & FF_TYPE_CLASS1) { /* Morse bond terms for class I */
SearchAndFill(&ff_morse);
}
SearchAndFill(&ff_ang);
SearchAndFill(&ff_tor);
SearchAndFill(&ff_oop);
if (forcefield & FF_TYPE_CLASS2) { /* Cross terms for class II */
SearchAndFill(&ff_bonbon);
SearchAndFill(&ff_bonang);
SearchAndFill(&ff_angtor);
SearchAndFill(&ff_angangtor);
SearchAndFill(&ff_endbontor);
SearchAndFill(&ff_midbontor);
SearchAndFill(&ff_bonbon13);
SearchAndFill(&ff_angang);
}
if (pflag > 1) {
fprintf(stderr,"\n Item %s has %d entries\n",
ff_atomtypes.keyword,ff_atomtypes.entries);
fprintf(stderr," Item %s has %d entries\n",
equivalence.keyword,equivalence.entries);
fprintf(stderr," Item %s has %d entries\n",
ff_vdw.keyword,ff_vdw.entries);
fprintf(stderr," Item %s has %d entries\n",
ff_bond.keyword,ff_bond.entries);
if (forcefield & FF_TYPE_CLASS1)
fprintf(stderr," Item %s has %d entries\n",
ff_morse.keyword,ff_morse.entries);
fprintf(stderr," Item %s has %d entries\n",
ff_ang.keyword,ff_ang.entries);
if (forcefield & FF_TYPE_CLASS2) {
fprintf(stderr," Item %s has %d entries\n",
ff_bonbon.keyword,ff_bonbon.entries);
fprintf(stderr," Item %s has %d entries\n",
ff_bonang.keyword,ff_bonang.entries);
}
fprintf(stderr," Item %s has %d entries\n",
ff_tor.keyword,ff_tor.entries);
if (forcefield & FF_TYPE_CLASS2) {
fprintf(stderr," Item %s has %d entries\n",
ff_angtor.keyword,ff_angtor.entries);
fprintf(stderr," Item %s has %d entries\n",
ff_angangtor.keyword,ff_angangtor.entries);
fprintf(stderr," Item %s has %d entries\n",
ff_endbontor.keyword,ff_endbontor.entries);
fprintf(stderr," Item %s has %d entries\n",
ff_midbontor.keyword,ff_midbontor.entries);
fprintf(stderr," Item %s has %d entries\n",
ff_bonbon13.keyword,ff_bonbon13.entries);
}
fprintf(stderr," Item %s has %d entries\n",
ff_oop.keyword,ff_oop.entries);
if (forcefield & FF_TYPE_CLASS2) {
fprintf(stderr," Item %s has %d entries\n",
ff_angang.keyword,ff_angang.entries);
}
fprintf(stderr,"\n");
}
fclose(FrcF);
}

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