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Searched refs:ccentmol (Results 1 – 5 of 5) sorted by relevance

/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/src/generic/
H A Dmgparm.h158 int ccentmol; /**< Particular molecule on which we want to center the grid. member
H A Dmgparm.c381 thee->ccentmol = parm->ccentmol; in MGparm_copy()
750 thee->ccentmol = ti - 1; in MGparm_parseCGCENT()
H A Dnosh.c1426 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()
/dports/science/tinker/tinker/apbs/include/linux/apbs/
H A Dmgparm.h147 int ccentmol; /**< Particular molecule on which we want to center the grid. member
/dports/science/tinker/tinker/apbs/include/macos/apbs/
H A Dmgparm.h147 int ccentmol; /**< Particular molecule on which we want to center the grid. member