}
/* Read overall pull info */
- header->npullcrds = ir->pull->ncoord;
- header->nCOMGrpsPullx = 0;
- if (ir->pull->bPrintCOM)
- {
- header->nCOMGrpsPullx += ir->pull->ngroup;
- }
- header->npullcrds = ir.pull->ncoord;
- header->bPrintCOM = ir.pull->bPrintCOM;
- header->bPrintRefValue = ir.pull->bPrintRefValue;
- header->bPrintComp = ir.pull->bPrintComp;
++ header->npullcrds = ir->pull->ncoord;
++ header->bPrintCOM = ir->pull->bPrintCOM;
+ header->bPrintRefValue = ir->pull->bPrintRefValue;
+ header->bPrintComp = ir->pull->bPrintComp;
/* Read pull coordinates */
snew(header->pcrd, header->npullcrds);
- for (i = 0; i < ir.pull->ncoord; i++)
+ for (int i = 0; i < ir->pull->ncoord; i++)
{
- header->pcrd[i].pull_type = ir.pull->coord[i].eType;
- header->pcrd[i].geometry = ir.pull->coord[i].eGeom;
- header->pcrd[i].ngroup = ir.pull->coord[i].ngroup;
- header->pcrd[i].k = ir.pull->coord[i].k;
- header->pcrd[i].init_dist = ir.pull->coord[i].init;
+ header->pcrd[i].pull_type = ir->pull->coord[i].eType;
+ header->pcrd[i].geometry = ir->pull->coord[i].eGeom;
++ header->pcrd[i].ngroup = ir->pull->coord[i].ngroup;
+ header->pcrd[i].k = ir->pull->coord[i].k;
+ header->pcrd[i].init_dist = ir->pull->coord[i].init;
- copy_ivec(ir.pull->coord[i].dim, header->pcrd[i].dim);
+ copy_ivec(ir->pull->coord[i].dim, header->pcrd[i].dim);
header->pcrd[i].ndim = header->pcrd[i].dim[XX] + header->pcrd[i].dim[YY] + header->pcrd[i].dim[ZZ];
std::strcpy(header->pcrd[i].coord_unit,
epullg_names[header->pcrd[i].geometry], header->pcrd[i].k, header->pcrd[i].init_dist,
int2YN(header->pcrd[i].dim[XX]), int2YN(header->pcrd[i].dim[YY]), int2YN(header->pcrd[i].dim[ZZ]),
header->pcrd[i].ndim, use ? "Yes" : "No");
- }
- switch (header->nCOMGrpsPullx)
- {
- case 0:
- printf("\tNo pull group coordinates expected in pullx files.\n");
- break;
- case 1:
- printf("\tPull group coordinates of one group expected in pullx files.\n");
- break;
- case 2:
- printf("\tPull group coordinates of two groups expected in pullx files.\n");
- break;
++ printf("\tPull group coordinates of %d groups expected in pullx files.\n", ir->pull->bPrintCOM ? header->pcrd[i].ngroup : 0);
}
- printf("\tPull group coordinates of %d groups expected in pullx files.\n", ir.pull->bPrintCOM ? header->pcrd[i].ngroup : 0);
printf("\tReference value of the coordinate%s expected in pullx files.\n",
header->bPrintRefValue ? "" : " not");
}