Searched refs:newnbt1 (Results 1 – 4 of 4) sorted by relevance
886 mm_tripos52_nbt1 newnbt1; in eng1_mm_tripos52_nbt_bp() local887 newnbt1.atmi[0] = ind1; // this is a local index... in eng1_mm_tripos52_nbt_bp()888 newnbt1.atmi[1] = ind2; // this is a local index... in eng1_mm_tripos52_nbt_bp()899 …if (c_dst_vector[cind].atmi[0] == newnbt1.atmi[0] && c_dst_vector[cind].atmi[1] == newnbt1.atmi[1]… in eng1_mm_tripos52_nbt_bp()900 …if (c_dst_vector[cind].atmi[0] == newnbt1.atmi[1] && c_dst_vector[cind].atmi[1] == newnbt1.atmi[0]… in eng1_mm_tripos52_nbt_bp()911 nbt1_vector.push_back(newnbt1); in eng1_mm_tripos52_nbt_bp()1350 mm_tripos52_nbt1 newnbt1; in UpdateTerms() local1351 newnbt1.atmi[0] = ind1; // this is a local index... in UpdateTerms()1352 newnbt1.atmi[1] = ind2; // this is a local index... in UpdateTerms()1354 nbt1_err += !tripos52_tables::GetInstance()->Init(this, & newnbt1, is14); in UpdateTerms()[all …]
1161 mm_default_nbt1 newnbt1; in eng1_mm_default_nbt_bp() local1200 newnbt1.qq *= 0.75; in eng1_mm_default_nbt_bp()1206 newnbt1.kr = tmp1; in eng1_mm_default_nbt_bp()1207 newnbt1.kd = tmp2; in eng1_mm_default_nbt_bp()1213 nbt1_vector.push_back(newnbt1); in eng1_mm_default_nbt_bp()1690 mm_default_nbt1 newnbt1; in UpdateTerms() local1691 newnbt1.atmi[0] = ind1; in UpdateTerms()1692 newnbt1.atmi[1] = ind2; in UpdateTerms()1729 newnbt1.qq *= 0.75; in UpdateTerms()1735 newnbt1.kr = tmp1; in UpdateTerms()[all …]
498 mm_prmfit_nbt1 newnbt1; in eng1_mm_prmfit() local499 newnbt1.atmi[0] = ind1; // this is a local index... in eng1_mm_prmfit()500 newnbt1.atmi[1] = ind2; // this is a local index... in eng1_mm_prmfit()519 newnbt1.qq = 138.9354518 * charge1 * charge2; in eng1_mm_prmfit()524 newnbt1.qq *= 0.75; in eng1_mm_prmfit()532 newnbt1.kr = tmp1; in eng1_mm_prmfit()533 newnbt1.kd = tmp2; in eng1_mm_prmfit()535 nbt1_vector.push_back(newnbt1); in eng1_mm_prmfit()
2343 sf_nbt1 newnbt1; in eng1_sf() local2344 newnbt1.atmi[0] = n1; // this is a local index... in eng1_sf()2345 newnbt1.atmi[1] = n2; // this is a local index... in eng1_sf()2347 if (!InitNBT1(& newnbt1, lookup)) continue; in eng1_sf()2348 else nbt1_vector.push_back(newnbt1); in eng1_sf()