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InitializeItems.c
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Created
Tue, Aug 6, 23:19
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3 KB
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text/x-c
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Thu, Aug 8, 23:19 (1 d, 23 h)
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blob
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19682561
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rLAMMPS lammps
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 "msi2lmp.h"
#include "Forcefield.h"
#include <string.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 & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) {
strcpy(ff_bond.keyword,"#quadratic_bond");
ff_bond.number_of_parameters = 2;
}
if (forcefield & FF_TYPE_CLASS2) {
strcpy(ff_bond.keyword,"#quartic_bond");
ff_bond.number_of_parameters = 4;
}
/* MORSE */
if (forcefield & FF_TYPE_CLASS1) {
ff_morse.number_of_members = 2;
strcpy(ff_morse.keyword,"#morse_bond");
ff_morse.number_of_parameters = 3;
}
/* ANGLE */
ff_ang.number_of_members = 3;
if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) {
strcpy(ff_ang.keyword,"#quadratic_angle");
ff_ang.number_of_parameters = 2;
}
if (forcefield & FF_TYPE_CLASS2) {
strcpy(ff_ang.keyword,"#quartic_angle");
ff_ang.number_of_parameters = 4;
}
/* TORSION */
ff_tor.number_of_members = 4;
if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) {
strcpy(ff_tor.keyword,"#torsion_1");
ff_tor.number_of_parameters = 3;
}
if (forcefield & FF_TYPE_CLASS2) {
strcpy(ff_tor.keyword,"#torsion_3");
ff_tor.number_of_parameters = 6;
}
/* OOP */
ff_oop.number_of_members = 4;
if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) {
strcpy(ff_oop.keyword,"#out_of_plane");
ff_oop.number_of_parameters = 3;
}
if (forcefield & FF_TYPE_CLASS2) {
strcpy(ff_oop.keyword,"#wilson_out_of_plane");
ff_oop.number_of_parameters = 2;
}
if (forcefield & FF_TYPE_CLASS2) {
/* 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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