Searched refs:newbt1 (Results 1 – 4 of 4) sorted by relevance
1584 newbt1.opt = 0.29852; newbt1.fc = 6.24e+03; in eng1_sf()1588 newbt1.opt = 0.25417; newbt1.fc = 38.5e+03; in eng1_sf()1592 newbt1.opt = 0.25474; newbt1.fc = 38.3e+03; in eng1_sf()1596 newbt1.opt = 0.27946; newbt1.fc = 32.6e+03; in eng1_sf()1600 newbt1.opt = 0.29621; newbt1.fc = 5.28e+03; in eng1_sf()1604 newbt1.opt = 0.29818; newbt1.fc = 5.48e+03; in eng1_sf()1608 newbt1.opt = 0.35533; newbt1.fc = 21.4e+03; in eng1_sf()1612 newbt1.opt = 0.25265; newbt1.fc = 49.4e+03; in eng1_sf()1616 newbt1.opt = 0.26045; newbt1.fc = 32.9e+03; in eng1_sf()1620 newbt1.opt = 0.25549; newbt1.fc = 48.1e+03; in eng1_sf()[all …]
67 mm_tripos52_bt1 newbt1; in eng1_mm_tripos52_bt() local68 newbt1.atmi[0] = (* it1).atmr[0]->index; in eng1_mm_tripos52_bt()69 newbt1.atmi[1] = (* it1).atmr[1]->index; in eng1_mm_tripos52_bt()75 bt1_err += !tripos52_tables::GetInstance()->Init(this, & newbt1, bt); in eng1_mm_tripos52_bt()83 …if (c_dst_vector[cind].atmi[0] == newbt1.atmi[0] && c_dst_vector[cind].atmi[1] == newbt1.atmi[1]) … in eng1_mm_tripos52_bt()84 …if (c_dst_vector[cind].atmi[0] == newbt1.atmi[1] && c_dst_vector[cind].atmi[1] == newbt1.atmi[0]) … in eng1_mm_tripos52_bt()89 newbt1.fc = 0.0; in eng1_mm_tripos52_bt()94 bt1_vector.push_back(newbt1); in eng1_mm_tripos52_bt()
92 mm_prmfit_bt1 newbt1; in eng1_mm_prmfit() local93 newbt1.atmi[0] = local_ind1; // this is a local index... in eng1_mm_prmfit()94 newbt1.atmi[1] = local_ind2; // this is a local index... in eng1_mm_prmfit()97 query.atmtp[0] = atmtab[newbt1.atmi[0]]->atmtp; in eng1_mm_prmfit()98 query.atmtp[1] = atmtab[newbt1.atmi[1]]->atmtp; in eng1_mm_prmfit()104 newbt1.opt = query.opt; in eng1_mm_prmfit()105 newbt1.fc = query.fc; in eng1_mm_prmfit()107 newbt1.bt = bndtab[n1]->bt.GetValue(); // save also bondtype information... in eng1_mm_prmfit()115 bt1_vector.push_back(newbt1); in eng1_mm_prmfit()
93 mm_default_bt1 newbt1; in eng1_mm_default_bt() local94 newbt1.atmi[0] = local_ind1; // this is a local index... in eng1_mm_default_bt()95 newbt1.atmi[1] = local_ind2; // this is a local index... in eng1_mm_default_bt()102 success = default_tables::GetInstance()->e_Init(this, & newbt1, bt); in eng1_mm_default_bt()108 query.atmtp[0] = atmtab[newbt1.atmi[0]]->atmtp; in eng1_mm_default_bt()109 query.atmtp[1] = atmtab[newbt1.atmi[1]]->atmtp; in eng1_mm_default_bt()115 newbt1.opt = query.opt; in eng1_mm_default_bt()116 newbt1.fc = query.fc; in eng1_mm_default_bt()126 bt1_vector.push_back(newbt1); in eng1_mm_default_bt()