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Searched refs:atm3 (Results 1 – 22 of 22) sorted by relevance

/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/tests/
H A Dtest_segment.cc40 Atom atm3(3, "N", Eigen::Vector3d::UnitY()); in BOOST_AUTO_TEST_CASE()
47 seg.push_back(atm3); in BOOST_AUTO_TEST_CASE()
49 seg.push_back(atm3); in BOOST_AUTO_TEST_CASE()
66 Atom atm3(3, "N", Eigen::Vector3d::UnitY());
73 seg.push_back(atm3);
75 seg.push_back(atm3);
H A Dtest_segmentmapper.cc43 Atom atm3(1, "HB2", 7, Eigen::Vector3d::UnitY(), "H");
48 seg.push_back(atm3);
100 Atom atm3(1, "HB2", 7, Eigen::Vector3d::UnitY(), "H");
105 seg.push_back(atm3);
158 Atom atm3(1, "HB2", 7, Eigen::Vector3d::UnitY() + Eigen::Vector3d::Ones(),
166 seg.push_back(atm3);
H A Dtest_qmnblist.cc43 Atom atm3(3, "Ca", -Eigen::Vector3d::UnitX()); in BOOST_AUTO_TEST_CASE() local
44 seg3.push_back(atm3); in BOOST_AUTO_TEST_CASE()
H A Dtest_atom.cc47 BOOST_REQUIRE_THROW(Atom atm3(3, "Xacsdf", Eigen::Vector3d::Zero()), in BOOST_AUTO_TEST_CASE()
/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/tests/
H A Dtest_segment.cc40 Atom atm3(3, "N", Eigen::Vector3d::UnitY()); in BOOST_AUTO_TEST_CASE()
47 seg.push_back(atm3); in BOOST_AUTO_TEST_CASE()
49 seg.push_back(atm3); in BOOST_AUTO_TEST_CASE()
66 Atom atm3(3, "N", Eigen::Vector3d::UnitY());
73 seg.push_back(atm3);
75 seg.push_back(atm3);
H A Dtest_segmentmapper.cc43 Atom atm3(1, "HB2", 7, Eigen::Vector3d::UnitY(), "H"); in BOOST_AUTO_TEST_CASE() local
48 seg.push_back(atm3); in BOOST_AUTO_TEST_CASE()
100 Atom atm3(1, "HB2", 7, Eigen::Vector3d::UnitY(), "H"); in BOOST_AUTO_TEST_CASE() local
105 seg.push_back(atm3); in BOOST_AUTO_TEST_CASE()
158 Atom atm3(1, "HB2", 7, Eigen::Vector3d::UnitY() + Eigen::Vector3d::Ones(), in BOOST_AUTO_TEST_CASE() local
166 seg.push_back(atm3); in BOOST_AUTO_TEST_CASE()
H A Dtest_qmnblist.cc43 Atom atm3(3, "Ca", -Eigen::Vector3d::UnitX()); in BOOST_AUTO_TEST_CASE()
44 seg3.push_back(atm3); in BOOST_AUTO_TEST_CASE()
H A Dtest_atom.cc47 BOOST_REQUIRE_THROW(Atom atm3(3, "Xacsdf", Eigen::Vector3d::Zero()), in BOOST_AUTO_TEST_CASE()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/DistGeomHelpers/
H A DBoundsMatrixBuilder.cpp581 PRECONDITION(atm3, ""); in _setInRing14Bounds()
694 PRECONDITION(atm3, ""); in _setTwoInSameRing14Bounds()
830 unsigned int a3Num = atm3->getAtomicNum(); in _checkAmideEster14()
938 if ((atm3->getAtomicNum() == 6) && in _checkAmideEster15()
962 PRECONDITION(atm3, ""); in _setChain14Bounds()
1100 atm3->getDegree() == 3 && atm3->getTotalNumHs(true) == 1)) { in _setChain14Bounds()
1146 atm3->getDegree() == 3 && atm3->getTotalNumHs(true) == 1)) { in _setChain14Bounds()
1198 PRECONDITION(atm3, ""); in _record14Path()
1234 const Atom *atm3, const Atom *atm4) { in _checkMacrocycleTwoInSameRingAmideEster14() argument
1263 PRECONDITION(atm3, ""); in _setMacrocycleTwoInSameRing14Bounds()
[all …]
/dports/science/libghemical/libghemical-3.0.0/src/
H A Deng1_mm.cpp343 atom * atm3 = (* itc).atmr; in SearchCR1b() local
344 cr1.push_back(atm3); in SearchCR1b()
346 SearchCR2(atm3, reserved1, (* itc).bndr); in SearchCR1b()
350 void eng1_mm::SearchCR2(atom * atm3, bond * reserved1, bond * reserved2) in SearchCR2() argument
352 for (iter_cl itc = atm3->GetConnRecsBegin();itc != atm3->GetConnRecsEnd();itc++) in SearchCR2()
/dports/science/wxmacmolplt/wxmacmolplt-7.7-43-g9a46f7a/src/
H A Dzmatrixcalculator.cpp344 long atm1, atm2, atm3, atm4; in UpdateValues() local
378 if (!mAtom3Edit->GetValue().ToLong(&atm3)) { in UpdateValues()
382 atm3--; in UpdateValues()
385 if (!MainData->ValidAtom(atm3) || (atm1 == atm3) || (atm2 == atm3)) { in UpdateValues()
392 lFrame->GetAtomPosition(atm3, pos3); in UpdateValues()
427 (atm3 == atm4)) { in UpdateValues()
/dports/science/py-pyscf/pyscf-2.0.1/examples/gto/
H A D21-concatenate_molecules.py31 atm3, bas3, env3 = gto.conc_env(mol1._atm, mol1._bas, mol1._env, variable
42 shls, atm3, bas3, env3)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dforce_fields_all.F1089 atm3=TRIM(name_atm_c), &
1220 atm3=TRIM(name_atm_c), &
1471 atm3=TRIM(name_atm_c), &
1679 atm3=TRIM(name_atm_c), &
1809 atm3=TRIM(name_atm_c), &
3336 SUBROUTINE store_FF_missing_par(atm1, atm2, atm3, atm4, type_name, fatal, array) argument
3338 CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: atm2, atm3, atm4 local
3358 IF (PRESENT(atm3)) fmt = fmt + 1
3388 ((atm1 == my_atm3) .AND. (atm2 == my_atm2) .AND. (atm3 == my_atm1))) &
3476 WRITE (array(nsize), FMT=TRIM(my_format)) atm1, atm2, atm3
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dforce_fields_all.F1089 atm3=TRIM(name_atm_c), &
1220 atm3=TRIM(name_atm_c), &
1471 atm3=TRIM(name_atm_c), &
1679 atm3=TRIM(name_atm_c), &
1809 atm3=TRIM(name_atm_c), &
3336 SUBROUTINE store_FF_missing_par(atm1, atm2, atm3, atm4, type_name, fatal, array) argument
3338 CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: atm2, atm3, atm4 local
3358 IF (PRESENT(atm3)) fmt = fmt + 1
3388 ((atm1 == my_atm3) .AND. (atm2 == my_atm2) .AND. (atm3 == my_atm1))) &
3476 WRITE (array(nsize), FMT=TRIM(my_format)) atm1, atm2, atm3
[all …]
/dports/net-mgmt/flow-tools/flow-tools-2ca53f5/
H A DINSTALL29 interface atm3/0/0
/dports/net/openldap24-server/openldap-2.4.59/tests/data/
H A Dnis_sample.ldif5121 dn: cn=aes-ams-atm3, o=SGI, c=US
5122 cn: aes-ams-atm3
/dports/net/openldap24-client/openldap-2.4.59/tests/data/
H A Dnis_sample.ldif5121 dn: cn=aes-ams-atm3, o=SGI, c=US
5122 cn: aes-ams-atm3
/dports/net/openldap25-server/openldap-2.5.9/tests/data/
H A Dnis_sample.ldif5121 dn: cn=aes-ams-atm3, o=SGI, c=US
5122 cn: aes-ams-atm3
/dports/net/openldap25-client/openldap-2.5.9/tests/data/
H A Dnis_sample.ldif5121 dn: cn=aes-ams-atm3, o=SGI, c=US
5122 cn: aes-ams-atm3
/dports/net/openldap26-server/openldap-2.6.0/tests/data/
H A Dnis_sample.ldif5121 dn: cn=aes-ams-atm3, o=SGI, c=US
5122 cn: aes-ams-atm3
/dports/net/openldap26-client/openldap-2.6.0/tests/data/
H A Dnis_sample.ldif5121 dn: cn=aes-ams-atm3, o=SGI, c=US
5122 cn: aes-ams-atm3
/dports/graphics/graphviz/graphviz-2.44.1/share/examples/
H A Dworld.gv9750 9743 [pos = "3193.060059,-3434.270020",IP="140.189.71.70",HOST=" r-milwaukeetc-atm3-0-1.wiscnet.net…
13542 13535 [pos = "299.209991,1369.069946",IP="149.227.23.102",HOST=" 311.atm3-1-0.GW1.MUC2.ALTER.NET"];
13613 13606 [pos = "2188.899902,2600.040039",IP="149.227.24.46",HOST=" 311.atm3-1-0.GW2.HBG3.ALTER.NET"];
22656 22649 [pos = "2510.070068,4251.109863",IP="165.166.22.30",HOST=" atm3-0-25.r01.gasvnh.infoave.net"];
29715 29708 [pos = "3759.560059,3004.530029",IP="194.183.133.86",HOST=" atm3-0-1-r1-LUS1.net.TELE.NET"];
78942 78935 [pos = "6337.479980,-4297.850098",IP="212.60.2.174",HOST=" atm3-32-1.elmshorn1.shlink.net"];
88637 88630 [pos = "-4759.850098,-1893.969971",IP="216.243.197.226",HOST=" atm3-0-33.msp-bdr-2.lh.net"];
119896 119889 [pos = "-3078.409912,-1687.550049",IP="64.200.210.230",HOST=" tampfl1wce2-atm3-3.wcg.net"];
119918 119911 [pos = "-2506.010010,-1658.959961",IP="64.200.210.78",HOST=" tampfl1wce2-atm3-2.wcg.net"];
134988 134981 [pos = "-5914.819824,5468.930176",IP="66.80.133.41",HOST=" atm3-3.edge1.nyc.megapath.net"];
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