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CheckLists.c
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Created
Thu, Aug 22, 21:58

CheckLists.c
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#include "msi2lmp.h"
void CheckLists() {
int i;
for (i=0; i < total_no_bonds; i++) {
if ((atoms[bonds[i].members[0]].type != bondtypes[bonds[i].type].types[0])
|| (atoms[bonds[i].members[1]].type != bondtypes[bonds[i].type].types[1])) {
fprintf(stderr,"Warning atom types in bond %d are inconsistent with bond type %d\n",i,bonds[i].type);
}
}
for (i=0; i < total_no_angles;i++) {
if ((atoms[angles[i].members[0]].type != angletypes[angles[i].type].types[0])
|| (atoms[angles[i].members[1]].type != angletypes[angles[i].type].types[1])
|| (atoms[angles[i].members[2]].type != angletypes[angles[i].type].types[2])) {
fprintf(stderr,"Warning atom types in angle %d are inconsistent with angle type %d\n", i,angles[i].type);
}
}
for (i=0; i < total_no_dihedrals; i++) {
if ((atoms[dihedrals[i].members[0]].type != dihedraltypes[dihedrals[i].type].types[0])
|| (atoms[dihedrals[i].members[1]].type != dihedraltypes[dihedrals[i].type].types[1])
|| (atoms[dihedrals[i].members[2]].type != dihedraltypes[dihedrals[i].type].types[2])
|| (atoms[dihedrals[i].members[3]].type != dihedraltypes[dihedrals[i].type].types[3])) {
fprintf(stderr,"Warning atom types in dihedral %d are inconsistent with dihedral type %d\n",i,dihedrals[i].type);
}
}
for (i=0; i < total_no_oops; i++) {
if ((atoms[oops[i].members[0]].type != ooptypes[oops[i].type].types[0])
|| (atoms[oops[i].members[1]].type != ooptypes[oops[i].type].types[1])
|| (atoms[oops[i].members[2]].type != ooptypes[oops[i].type].types[2])
|| (atoms[oops[i].members[3]].type != ooptypes[oops[i].type].types[3])) {
fprintf(stderr,"Warning atom types in oop %d are inconsistent with oop type %d\n",i,oops[i].type);
}
}
}

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