89 lines
2.8 KiB
C
89 lines
2.8 KiB
C
/*
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* This routine reads the data from a .frc forcefield file and stores it in
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* dynamically allocated memory. This allows for fast searches of the
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* file.
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*
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*/
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#define FF_MAIN
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#include "Forcefield.h"
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#include "Msi2LMP2.h"
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void ReadFrcFile(void)
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{
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extern void InitializeItems(void);
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extern void SearchAndFill(struct FrcFieldItem *item);
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/* Open Forcefield File */
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if ( (FrcF = fopen(FrcFileName,"r")) == NULL ) {
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fprintf(stderr,"Cannot open %s\n", FrcFileName);
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exit(2);
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}
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InitializeItems(); /* sets keywords, number of members and number of
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parameters for each structure */
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/* allocate memory to and search and fill each structure */
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SearchAndFill(&ff_atomtypes);
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SearchAndFill(&equivalence);
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SearchAndFill(&ff_vdw);
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SearchAndFill(&ff_bond);
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SearchAndFill(&ff_ang);
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SearchAndFill(&ff_tor);
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SearchAndFill(&ff_oop);
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if (forcefield != 1) { /* Skip cross terms for class I */
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SearchAndFill(&ff_bonbon);
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SearchAndFill(&ff_bonang);
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SearchAndFill(&ff_angtor);
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SearchAndFill(&ff_angangtor);
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SearchAndFill(&ff_endbontor);
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SearchAndFill(&ff_midbontor);
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SearchAndFill(&ff_bonbon13);
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SearchAndFill(&ff_angang);
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}
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if (pflag > 1) {
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fprintf(stderr,"\n Item %s has %d entries\n",
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ff_atomtypes.keyword,ff_atomtypes.entries);
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fprintf(stderr," Item %s has %d entries\n",
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equivalence.keyword,equivalence.entries);
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fprintf(stderr," Item %s has %d entries\n",
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ff_vdw.keyword,ff_vdw.entries);
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fprintf(stderr," Item %s has %d entries\n",
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ff_bond.keyword,ff_bond.entries);
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fprintf(stderr," Item %s has %d entries\n",
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ff_ang.keyword,ff_ang.entries);
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if (forcefield > 1) {
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fprintf(stderr," Item %s has %d entries\n",
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ff_bonbon.keyword,ff_bonbon.entries);
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fprintf(stderr," Item %s has %d entries\n",
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ff_bonang.keyword,ff_bonang.entries);
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}
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fprintf(stderr," Item %s has %d entries\n",
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ff_tor.keyword,ff_tor.entries);
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if (forcefield > 1) {
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fprintf(stderr," Item %s has %d entries\n",
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ff_angtor.keyword,ff_angtor.entries);
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fprintf(stderr," Item %s has %d entries\n",
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ff_angangtor.keyword,ff_angangtor.entries);
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fprintf(stderr," Item %s has %d entries\n",
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ff_endbontor.keyword,ff_endbontor.entries);
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fprintf(stderr," Item %s has %d entries\n",
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ff_midbontor.keyword,ff_midbontor.entries);
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fprintf(stderr," Item %s has %d entries\n",
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ff_bonbon13.keyword,ff_bonbon13.entries);
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}
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fprintf(stderr," Item %s has %d entries\n",
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ff_oop.keyword,ff_oop.entries);
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if (forcefield > 1) {
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fprintf(stderr," Item %s has %d entries\n",
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ff_angang.keyword,ff_angang.entries);
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}
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fprintf(stderr,"\n");
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}
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fclose(FrcF);
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}
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