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InitializeItems.c
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Sun, Oct 20, 02:31

InitializeItems.c
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/*
* This function fills in the keyword field, the number of members for each
* item and the number of parameters for each item
*
*/
#include "Forcefield.h"
#include "Msi2LMP2.h"
void InitializeItems(void)
{
/* ATOM TYPES */
strcpy(ff_atomtypes.keyword,"#atom_types");
ff_atomtypes.number_of_members = 1;
ff_atomtypes.number_of_parameters = 1;
/* EQUIVALENCE */
strcpy(equivalence.keyword, "#equivalence");
equivalence.number_of_members = 6;
equivalence.number_of_parameters = 0;
/* NON-BOND */
strcpy(ff_vdw.keyword, "#nonbond");
ff_vdw.number_of_members = 1;
ff_vdw.number_of_parameters = 2;
/* BOND */
ff_bond.number_of_members = 2;
if(forcefield == 1) {
strcpy(ff_bond.keyword, "#quadratic_bond");
ff_bond.number_of_parameters = 2;
}
else {
strcpy(ff_bond.keyword, "#quartic_bond");
ff_bond.number_of_parameters = 4;
}
/* ANGLE */
ff_ang.number_of_members = 3;
if(forcefield ==1)
{
strcpy(ff_ang.keyword, "#quadratic_angle");
ff_ang.number_of_parameters = 2;
}
else {
strcpy(ff_ang.keyword, "#quartic_angle");
ff_ang.number_of_parameters = 4;
}
/* TORSION */
ff_tor.number_of_members = 4;
if (forcefield == 1) {
strcpy(ff_tor.keyword, "#torsion_1");
ff_tor.number_of_parameters = 3;
}
else {
strcpy(ff_tor.keyword, "#torsion_3");
ff_tor.number_of_parameters = 6;
}
/* OOP */
ff_oop.number_of_members = 4;
if(forcefield == 1) {
strcpy(ff_oop.keyword, "#out_of_plane");
ff_oop.number_of_parameters = 3;
}
else {
strcpy(ff_oop.keyword,"#wilson_out_of_plane");
ff_oop.number_of_parameters = 2;
}
if (forcefield == 1) return; /* Do not try to read cross terms for Class I forcefield */
/* BOND-BOND */
strcpy(ff_bonbon.keyword, "#bond-bond");
ff_bonbon.number_of_members = 3;
ff_bonbon.number_of_parameters = 1;
/* BOND-ANGLE */
strcpy(ff_bonang.keyword, "#bond-angle");
ff_bonang.number_of_members = 3;
ff_bonang.number_of_parameters = 2;
/* ANGLE-TORSION */
strcpy(ff_angtor.keyword, "#angle-torsion_3");
ff_angtor.number_of_members = 4;
ff_angtor.number_of_parameters = 6;
/* ANGLE-ANGLE-TORSION */
strcpy(ff_angangtor.keyword,"#angle-angle-torsion_1");
ff_angangtor.number_of_members = 4;
ff_angangtor.number_of_parameters = 1;
/* END-BOND-TORSION */
strcpy(ff_endbontor.keyword, "#end_bond-torsion_3");
ff_endbontor.number_of_members = 4;
ff_endbontor.number_of_parameters = 6;
/* MID-BOND-TORSION */
strcpy(ff_midbontor.keyword,"#middle_bond-torsion_3");
ff_midbontor.number_of_members = 4;
ff_midbontor.number_of_parameters = 3;
/* ANGLE-ANGLE */
strcpy(ff_angang.keyword, "#angle-angle");
ff_angang.number_of_members = 4;
ff_angang.number_of_parameters = 1;
/* BOND-BOND-1-3 */
strcpy(ff_bonbon13.keyword, "#bond-bond_1_3");
ff_bonbon13.number_of_members = 4;
ff_bonbon13.number_of_parameters = 1;
}

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