Searched refs:ccentmol (Results 1 – 5 of 5) sorted by relevance
158 int ccentmol; /**< Particular molecule on which we want to center the grid. member
381 thee->ccentmol = parm->ccentmol; in MGparm_copy()750 thee->ccentmol = ti - 1; in MGparm_parseCGCENT()
1426 VASSERT(mgparm->ccentmol >= 0); in NOsh_setupElecCalc()1427 VASSERT(mgparm->ccentmol < thee->nmol); in NOsh_setupElecCalc()1428 mymol = thee->alist[mgparm->ccentmol]; in NOsh_setupElecCalc()1942 calcf->mgparm->centmol = elec->mgparm->ccentmol; in NOsh_setupCalcMGAUTO()
147 int ccentmol; /**< Particular molecule on which we want to center the grid. member