Searched refs:atmtp (Results 1 – 12 of 12) sorted by relevance
81 if (atmtp[0] != p1.atmtp[0]) return (atmtp[0] < p1.atmtp[0]);82 else if (atmtp[1] != p1.atmtp[1]) return (atmtp[1] < p1.atmtp[1]);100 if (atmtp[1] != p1.atmtp[1]) return (atmtp[1] < p1.atmtp[1]);101 else if (atmtp[0] != p1.atmtp[0]) return (atmtp[0] < p1.atmtp[0]);102 else if (atmtp[2] != p1.atmtp[2]) return (atmtp[2] < p1.atmtp[2]);122 if (atmtp[1] != p1.atmtp[1]) return (atmtp[1] < p1.atmtp[1]);123 else if (atmtp[2] != p1.atmtp[2]) return (atmtp[2] < p1.atmtp[2]);124 else if (atmtp[0] != p1.atmtp[0]) return (atmtp[0] < p1.atmtp[0]);125 else if (atmtp[3] != p1.atmtp[3]) return (atmtp[3] < p1.atmtp[3]);145 if (atmtp[1] != p1.atmtp[1]) return (atmtp[1] < p1.atmtp[1]);[all …]
97 file >> tmp.atmtp[0] >> tmp.atmtp[1] >> bt; in tripos52_tables()124 file >> tmp.atmtp[0] >> tmp.atmtp[1] >> tmp.atmtp[2] >> bt; in tripos52_tables()151 file >> tmp.atmtp[0] >> tmp.atmtp[1] >> tmp.atmtp[2] >> tmp.atmtp[3] >> bt; in tripos52_tables()204 file >> tmp.atmtp[0] >> tmp.atmtp[1] >> bt; in tripos52_tables()347 atmtp[n1] = ref->atmr[n1]->atmtp; in GetChargeInc()356 bool test1 = (ci_vector[n1].atmtp[0] == atmtp[dir]); in GetChargeInc()388 atmtp[n1] = atmtab[ref->atmi[n1]]->atmtp; in Init()449 atmtp[n1] = atmtab[ref->atmi[n1]]->atmtp; in Init()454 if (ab_vector[n1].atmtp[1] != atmtp[1]) continue; in Init()520 atmtp[n1] = atmtab[ref->atmi[n1]]->atmtp; in Init()[all …]
107 file >> tmp.atmtp[0] >> tmp.atmtp[1] >> bt; in prmfit_tables()136 file >> tmp.atmtp[0] >> tmp.atmtp[1] >> tmp.atmtp[2] >> bt; in prmfit_tables()165 file >> tmp.atmtp[0] >> tmp.atmtp[1] >> tmp.atmtp[2] >> tmp.atmtp[3] >> bt; in prmfit_tables()194 file >> tmp.atmtp[0] >> tmp.atmtp[1] >> tmp.atmtp[2] >> tmp.atmtp[3] >> bt; in prmfit_tables()330 query.atmtp[0] = bndtab[n1]->atmr[0]->atmtp; in UpdateCharges()331 query.atmtp[1] = bndtab[n1]->atmr[1]->atmtp; in UpdateCharges()374 bool test1 = (bs_vector[n1].atmtp[0] == query->atmtp[index[0]]); in DoParamSearch()375 bool test2 = (bs_vector[n1].atmtp[1] == query->atmtp[index[1]]); in DoParamSearch()427 if (ab_vector[n1].atmtp[1] != query->atmtp[1]) continue; in DoParamSearch()601 if (op_vector[n1].atmtp[1] != query->atmtp[1]) continue; in DoParamSearch()[all …]
69 i32s atmtp[2]; member80 i32s atmtp[3]; member89 i32s atmtp[4]; member99 i32s atmtp[4]; member108 i32s atmtp[2]; // filled by client!!! member124 i32s atmtp[3]; // filled by client!!! member138 i32s atmtp[4]; // filled by client!!! member153 i32s atmtp[4]; // filled by client!!! member
107 file >> tmp.atmtp[0] >> tmp.atmtp[1] >> bt; in default_tables()136 file >> tmp.atmtp[0] >> tmp.atmtp[1] >> tmp.atmtp[2] >> bt; in default_tables()163 file >> tmp.atmtp[0] >> tmp.atmtp[1] >> tmp.atmtp[2] >> tmp.atmtp[3] >> bt; in default_tables()190 file >> tmp.atmtp[0] >> tmp.atmtp[1] >> tmp.atmtp[2] >> tmp.atmtp[3] >> bt; in default_tables()388 query.atmtp[0] = bndtab[n1]->atmr[0]->atmtp; in UpdateCharges()389 query.atmtp[1] = bndtab[n1]->atmr[1]->atmtp; in UpdateCharges()503 if (def_params_only) query->atmtp[0] = query->atmtp[2] = 0xffff; in DoParamSearch()509 if (ab_vector[n1].atmtp[1] != query->atmtp[1]) continue; in DoParamSearch()587 if (def_params_only) query->atmtp[0] = query->atmtp[3] = 0xffff; in DoParamSearch()695 if (op_vector[n1].atmtp[1] != query->atmtp[1]) continue; in DoParamSearch()[all …]
50 i32s atmtp[2]; member57 i32s atmtp[3]; member64 i32s atmtp[4]; member77 i32s atmtp[2]; member
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()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()306 query.atmtp[0] = atmtab[newbt3.atmi[0]]->atmtp; in eng1_mm_prmfit()307 query.atmtp[1] = atmtab[newbt3.atmi[1]]->atmtp; in eng1_mm_prmfit()308 query.atmtp[2] = atmtab[newbt3.atmi[2]]->atmtp; in eng1_mm_prmfit()309 query.atmtp[3] = atmtab[newbt3.atmi[3]]->atmtp; in eng1_mm_prmfit()431 query.atmtp[0] = atmtab[newbt4.atmi[0]]->atmtp; in eng1_mm_prmfit()[all …]
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()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()354 query.atmtp[0] = atmtab[newbt3.atmi[0]]->atmtp; in eng1_mm_default_bt()355 query.atmtp[1] = atmtab[newbt3.atmi[1]]->atmtp; in eng1_mm_default_bt()479 query.atmtp[0] = atmtab[newbt4.atmi[0]]->atmtp; in eng1_mm_default_bt()480 query.atmtp[1] = atmtab[newbt4.atmi[1]]->atmtp; in eng1_mm_default_bt()481 query.atmtp[2] = atmtab[newbt4.atmi[2]]->atmtp; in eng1_mm_default_bt()[all …]
286 atmtp = NOT_DEFINED; in atom()328 atmtp = p1.atmtp; in atom()
165 i32s atmtp; ///< The normal MM atomtype. variable
2224 at = default_tables::GetInstance()->GetAtomType(atmtab[ai]->atmtp); in SolvateBox()2249 at = default_tables::GetInstance()->GetAtomType(atmtab[ind]->atmtp); in SolvateBox()
2323 str << "0x" << hex << (* it1).atmtp << ends; in Render()3290 …cout << _("selected atom ") << ref->index << _(" (atomtype = ") << hex << ref->atmtp << dec << ").… in SelectEvent()