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Searched refs:newbt2 (Results 1 – 4 of 4) sorted by relevance

/dports/science/libghemical/libghemical-3.0.0/src/
H A Deng1_sf.cpp1358 newbt2.atmi[0] = bt1_vector[newbt2.index1[0]].GetIndex(1, newbt2.dir1[0]); in eng1_sf()
1359 newbt2.atmi[1] = bt1_vector[newbt2.index1[0]].GetIndex(0, newbt2.dir1[0]); in eng1_sf()
1360 newbt2.atmi[2] = bt1_vector[newbt2.index1[1]].GetIndex(1, newbt2.dir1[1]); in eng1_sf()
1694 newbt2.atmi[0] = bt1_vector[newbt2.index1[0]].GetIndex(1, newbt2.dir1[0]); in eng1_sf()
1695 newbt2.atmi[1] = bt1_vector[newbt2.index1[0]].GetIndex(0, newbt2.dir1[0]); in eng1_sf()
2167 newbt2.atmi[0] = bt1_vector[newbt2.index1[0]].GetIndex(1, newbt2.dir1[0]); in eng1_sf()
2168 newbt2.atmi[1] = bt1_vector[newbt2.index1[0]].GetIndex(0, newbt2.dir1[0]); in eng1_sf()
2169 newbt2.atmi[2] = bt1_vector[newbt2.index1[1]].GetIndex(1, newbt2.dir1[1]); in eng1_sf()
2178 newbt2.atmi[0] = bt1_vector[newbt2.index1[0]].GetIndex(1, newbt2.dir1[0]); in eng1_sf()
2179 newbt2.atmi[1] = bt1_vector[newbt2.index1[0]].GetIndex(0, newbt2.dir1[0]); in eng1_sf()
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H A Deng1_mm_prmfit.cpp154 mm_prmfit_bt2 newbt2; in eng1_mm_prmfit() local
155 newbt2.index1[0] = (* ita).bndr->tmp_bt1_index; newbt2.dir1[0] = dir[0]; in eng1_mm_prmfit()
156 newbt2.index1[1] = (* itb).bndr->tmp_bt1_index; newbt2.dir1[1] = dir[1]; in eng1_mm_prmfit()
158 newbt2.atmi[0] = bt1_vector[(* ita).bndr->tmp_bt1_index].get_atmi(1, dir[0]); in eng1_mm_prmfit()
159 newbt2.atmi[2] = bt1_vector[(* itb).bndr->tmp_bt1_index].get_atmi(1, dir[1]); in eng1_mm_prmfit()
164 query.atmtp[0] = atmtab[newbt2.atmi[0]]->atmtp; in eng1_mm_prmfit()
165 query.atmtp[1] = atmtab[newbt2.atmi[1]]->atmtp; in eng1_mm_prmfit()
166 query.atmtp[2] = atmtab[newbt2.atmi[2]]->atmtp; in eng1_mm_prmfit()
173 newbt2.opt = query.opt; in eng1_mm_prmfit()
174 newbt2.fc = query.fc; in eng1_mm_prmfit()
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H A Deng1_mm_default.cpp165 mm_default_bt2 newbt2; in eng1_mm_default_bt() local
166 newbt2.index1[0] = (* ita).bndr->tmp_bt1_index; newbt2.dir1[0] = dir[0]; in eng1_mm_default_bt()
167 newbt2.index1[1] = (* itb).bndr->tmp_bt1_index; newbt2.dir1[1] = dir[1]; in eng1_mm_default_bt()
169 newbt2.atmi[0] = bt1_vector[(* ita).bndr->tmp_bt1_index].get_atmi(1, dir[0]); in eng1_mm_default_bt()
181 success = default_tables::GetInstance()->e_Init(this, & newbt2, bt); in eng1_mm_default_bt()
187 query.atmtp[0] = atmtab[newbt2.atmi[0]]->atmtp; in eng1_mm_default_bt()
188 query.atmtp[1] = atmtab[newbt2.atmi[1]]->atmtp; in eng1_mm_default_bt()
189 query.atmtp[2] = atmtab[newbt2.atmi[2]]->atmtp; in eng1_mm_default_bt()
196 newbt2.opt = query.opt; in eng1_mm_default_bt()
197 newbt2.fc = query.fc; in eng1_mm_default_bt()
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H A Deng1_mm_tripos52.cpp137 mm_tripos52_bt2 newbt2; in eng1_mm_tripos52_bt() local
138 newbt2.index1[0] = (* ita).bndr->tmp_bt1_index; newbt2.dir1[0] = dir[0]; in eng1_mm_tripos52_bt()
139 newbt2.index1[1] = (* itb).bndr->tmp_bt1_index; newbt2.dir1[1] = dir[1]; in eng1_mm_tripos52_bt()
141 newbt2.atmi[0] = bt1_vector[(* ita).bndr->tmp_bt1_index].get_atmi(1, dir[0]); in eng1_mm_tripos52_bt()
142 newbt2.atmi[2] = bt1_vector[(* itb).bndr->tmp_bt1_index].get_atmi(1, dir[1]); in eng1_mm_tripos52_bt()
144 newbt2.atmi[1] = bt1_vector[(* ita).bndr->tmp_bt1_index].get_atmi(0, dir[0]); in eng1_mm_tripos52_bt()
150 bt2_err += !tripos52_tables::GetInstance()->Init(this, & newbt2, bt); in eng1_mm_tripos52_bt()
151 bt2_vector.push_back(newbt2); in eng1_mm_tripos52_bt()