Searched refs:edihedralquarter (Results 1 – 7 of 7) sorted by relevance
170 double edihedralquarter,v[6]; in ev_tally() local176 edihedralquarter = 0.25*edihedral; in ev_tally()177 if (i1 < nlocal) energy += edihedralquarter; in ev_tally()178 if (i2 < nlocal) energy += edihedralquarter; in ev_tally()179 if (i3 < nlocal) energy += edihedralquarter; in ev_tally()180 if (i4 < nlocal) energy += edihedralquarter; in ev_tally()184 edihedralquarter = 0.25*edihedral; in ev_tally()185 if (newton_bond || i1 < nlocal) eatom[i1] += edihedralquarter; in ev_tally()186 if (newton_bond || i2 < nlocal) eatom[i2] += edihedralquarter; in ev_tally()187 if (newton_bond || i3 < nlocal) eatom[i3] += edihedralquarter; in ev_tally()[all …]
191 double edihedralquarter,v[6]; in ev_tally() local197 edihedralquarter = 0.25*edihedral; in ev_tally()198 if (i1 < nlocal) energy += edihedralquarter; in ev_tally()199 if (i2 < nlocal) energy += edihedralquarter; in ev_tally()200 if (i3 < nlocal) energy += edihedralquarter; in ev_tally()201 if (i4 < nlocal) energy += edihedralquarter; in ev_tally()205 edihedralquarter = 0.25*edihedral; in ev_tally()206 if (newton_bond || i1 < nlocal) eatom[i1] += edihedralquarter; in ev_tally()207 if (newton_bond || i2 < nlocal) eatom[i2] += edihedralquarter; in ev_tally()208 if (newton_bond || i3 < nlocal) eatom[i3] += edihedralquarter; in ev_tally()[all …]
415 E_FLOAT edihedralquarter; in ev_tally() local426 edihedralquarter = 0.25*edihedral; in ev_tally()427 if (i1 < nlocal) ev.evdwl += edihedralquarter; in ev_tally()428 if (i2 < nlocal) ev.evdwl += edihedralquarter; in ev_tally()429 if (i3 < nlocal) ev.evdwl += edihedralquarter; in ev_tally()430 if (i4 < nlocal) ev.evdwl += edihedralquarter; in ev_tally()434 edihedralquarter = 0.25*edihedral; in ev_tally()435 if (newton_bond || i1 < nlocal) v_eatom[i1] += edihedralquarter; in ev_tally()436 if (newton_bond || i2 < nlocal) v_eatom[i2] += edihedralquarter; in ev_tally()437 if (newton_bond || i3 < nlocal) v_eatom[i3] += edihedralquarter; in ev_tally()[all …]
420 E_FLOAT edihedralquarter; in ev_tally() local431 edihedralquarter = 0.25*edihedral; in ev_tally()432 if (i1 < nlocal) ev.evdwl += edihedralquarter; in ev_tally()433 if (i2 < nlocal) ev.evdwl += edihedralquarter; in ev_tally()434 if (i3 < nlocal) ev.evdwl += edihedralquarter; in ev_tally()435 if (i4 < nlocal) ev.evdwl += edihedralquarter; in ev_tally()439 edihedralquarter = 0.25*edihedral; in ev_tally()440 if (newton_bond || i1 < nlocal) v_eatom[i1] += edihedralquarter; in ev_tally()441 if (newton_bond || i2 < nlocal) v_eatom[i2] += edihedralquarter; in ev_tally()442 if (newton_bond || i3 < nlocal) v_eatom[i3] += edihedralquarter; in ev_tally()[all …]
581 E_FLOAT edihedralquarter; in ev_tally() local588 edihedralquarter = 0.25*edihedral; in ev_tally()589 if (i1 < nlocal) evm.emol += edihedralquarter; in ev_tally()590 if (i2 < nlocal) evm.emol += edihedralquarter; in ev_tally()591 if (i3 < nlocal) evm.emol += edihedralquarter; in ev_tally()592 if (i4 < nlocal) evm.emol += edihedralquarter; in ev_tally()596 edihedralquarter = 0.25*edihedral; in ev_tally()597 if (newton_bond || i1 < nlocal) d_eatom[i1] += edihedralquarter; in ev_tally()598 if (newton_bond || i2 < nlocal) d_eatom[i2] += edihedralquarter; in ev_tally()599 if (newton_bond || i3 < nlocal) d_eatom[i3] += edihedralquarter; in ev_tally()[all …]
1016 E_FLOAT edihedralquarter; in ev_tally() local1027 edihedralquarter = 0.25*edihedral; in ev_tally()1028 if (i1 < nlocal) ev.evdwl += edihedralquarter; in ev_tally()1029 if (i2 < nlocal) ev.evdwl += edihedralquarter; in ev_tally()1030 if (i3 < nlocal) ev.evdwl += edihedralquarter; in ev_tally()1031 if (i4 < nlocal) ev.evdwl += edihedralquarter; in ev_tally()1035 edihedralquarter = 0.25*edihedral; in ev_tally()1036 if (newton_bond || i1 < nlocal) v_eatom[i1] += edihedralquarter; in ev_tally()1037 if (newton_bond || i2 < nlocal) v_eatom[i2] += edihedralquarter; in ev_tally()1038 if (newton_bond || i3 < nlocal) v_eatom[i3] += edihedralquarter; in ev_tally()[all …]
1129 const double edihedralquarter = 0.25*edihedral; in ev_tally_thr() local1135 thr->eng_dihed += static_cast<double>(cnt)*edihedralquarter; in ev_tally_thr()1139 const double edihedralquarter = 0.25*edihedral; in ev_tally_thr() local1141 thr->eatom_dihed[i1] += edihedralquarter; in ev_tally_thr()1142 thr->eatom_dihed[i2] += edihedralquarter; in ev_tally_thr()1143 thr->eatom_dihed[i3] += edihedralquarter; in ev_tally_thr()1144 thr->eatom_dihed[i4] += edihedralquarter; in ev_tally_thr()1146 if (i1 < nlocal) thr->eatom_dihed[i1] += edihedralquarter; in ev_tally_thr()1147 if (i2 < nlocal) thr->eatom_dihed[i2] += edihedralquarter; in ev_tally_thr()1148 if (i3 < nlocal) thr->eatom_dihed[i3] += edihedralquarter; in ev_tally_thr()[all …]