/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/ |
H A D | argos_diana_equivalent.F | 16 integer i,ism,jsm,nsm,nsmi,nsmj,isa,jsa 31 nsmi=itmp(ism,2)-itmp(ism,1)+1 33 if(nsmi.eq.itmp(jsm,2)-itmp(jsm,1)+1) then 34 do 5 i=1,nsmi
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H A D | argos_space_start.F | 6 + nwmi,mwmi,nwai,mwai,nsfi,msfi,nsmi,msmi,nsai,msai, 30 integer nwmi,mwmi,nwai,mwai,nsfi,msfi,nsmi,msmi,nsai,msai 221 nsmi=nsm
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H A D | argos_cafe_start.F | 3 + npmf,nipmf,nwmi,mwmi,nwai,mwai,nsfi,msfi,nsmi,msmi,nsai,msai, 21 integer ndistr,nwmi,mwmi,nwai,mwai,nsfi,msfi,nsmi,msmi,nsai,msai 98 nsm=nsmi
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H A D | argos_prop_start.F | 5 + msmi,nsmi,nsai,ddi,edi,iprf,npmf,npenrg,ndistr,lpbci,nbiasi, 18 integer mdacq,mrn,ipset,isetp1,isetp2,msmi,nsmi,npmf,nodpme 55 nsm=nsmi
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/ |
H A D | argos_diana_equivalent.F | 16 integer i,ism,jsm,nsm,nsmi,nsmj,isa,jsa 31 nsmi=itmp(ism,2)-itmp(ism,1)+1 33 if(nsmi.eq.itmp(jsm,2)-itmp(jsm,1)+1) then 34 do 5 i=1,nsmi
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H A D | argos_space_start.F | 6 + nwmi,mwmi,nwai,mwai,nsfi,msfi,nsmi,msmi,nsai,msai, 30 integer nwmi,mwmi,nwai,mwai,nsfi,msfi,nsmi,msmi,nsai,msai 221 nsmi=nsm
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H A D | argos_cafe_start.F | 3 + npmf,nipmf,nwmi,mwmi,nwai,mwai,nsfi,msfi,nsmi,msmi,nsai,msai, 21 integer ndistr,nwmi,mwmi,nwai,mwai,nsfi,msfi,nsmi,msmi,nsai,msai 98 nsm=nsmi
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H A D | argos_prop_start.F | 5 + msmi,nsmi,nsai,ddi,edi,iprf,npmf,npenrg,ndistr,lpbci,nbiasi, 18 integer mdacq,mrn,ipset,isetp1,isetp2,msmi,nsmi,npmf,nodpme 55 nsm=nsmi
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/diana/ |
H A D | dia_gettop.F | 66 integer i,ism,jsm,nsm,nsmi,nsmj,isa,jsa local 81 nsmi=itmp(ism,2)-itmp(ism,1)+1 83 if(nsmi.eq.itmp(jsm,2)-itmp(jsm,1)+1) then 84 do 5 i=1,nsmi
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/diana/ |
H A D | dia_gettop.F | 66 integer i,ism,jsm,nsm,nsmi,nsmj,isa,jsa 81 nsmi=itmp(ism,2)-itmp(ism,1)+1 83 if(nsmi.eq.itmp(jsm,2)-itmp(jsm,1)+1) then 84 do 5 i=1,nsmi
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/dports/science/openbabel/openbabel-3.1.1/test/ |
H A D | testbindings.py | 168 nsmi = mol.write("smi").rstrip() 169 self.assertEqual(smi, nsmi) 631 self.assertEqual(rt, nsmi) 698 self.assertEqual(smi, nsmi) 714 self.assertEqual(nsmi, part) 721 nsmi = pybel.Molecule(mol).write("smi").rstrip() 722 self.assertEqual("C>>O", nsmi) 730 self.assertEqual("C.S>N>O", nsmi) 736 self.assertEqual("S", nsmi) 741 self.assertEqual("S>>O", nsmi) [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/JavaWrappers/gmwrapper/src-test/org/RDKit/ |
H A D | SmilesTests.java | 133 String nsmi = RDKFuncs.MolToSmiles(nmol, true); in testReplacements() local 135 assertEquals("bad smiles: "+nsmi+"!="+expected,nsmi,expected); in testReplacements()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Contrib/LEF/ |
H A D | DistancePredict.py | 152 nnm, nsmi, nfp, nproperty = data variable 153 outRow = [str(id), nm, smi, nnm, nsmi, str(nproperty), str(dist - 1.)]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwmd/ |
H A D | prp_init.F | 5 + msmi,nsmi,nsai,ddi,edi,iprf,npmf,npenrg,ndistr,lpbci,nbiasi, 18 integer mdacq,mrn,ipset,isetp1,isetp2,msmi,nsmi,npmf,nodpme 55 nsm=nsmi
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwmd/ |
H A D | prp_init.F | 5 + msmi,nsmi,nsai,ddi,edi,iprf,npmf,npenrg,ndistr,lpbci,nbiasi, 18 integer mdacq,mrn,ipset,isetp1,isetp2,msmi,nsmi,npmf,nodpme 55 nsm=nsmi
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/cafe/ |
H A D | cf_init.F | 2 + npmf,nipmf,nwmi,mwmi,nwai,mwai,nsfi,msfi,nsmi,msmi,nsai,msai, 20 integer ndistr,nwmi,mwmi,nwai,mwai,nsfi,msfi,nsmi,msmi,nsai,msai 102 nsm=nsmi
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/cafe/ |
H A D | cf_init.F | 2 + npmf,nipmf,nwmi,mwmi,nwai,mwai,nsfi,msfi,nsmi,msmi,nsai,msai, 20 integer ndistr,nwmi,mwmi,nwai,mwai,nsfi,msfi,nsmi,msmi,nsai,msai 102 nsm=nsmi
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/FileParsers/ |
H A D | testMolSupplier.cpp | 1080 std::string nsmi = MolToSmiles(*nmol, 1); in testStereoRound() local 1082 if (nameSmi[mname] != nsmi) { in testStereoRound() 1083 BOOST_LOG(rdInfoLog) << mname << " " << nameSmi[mname] << " " << nsmi in testStereoRound()
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/dports/net-mgmt/kismet/kismet-2016-07-R1/ |
H A D | kis_panel_network.cc | 2202 macmap<mac_addr>::iterator nsmi = netgroup_stored_map.find(net->bssid); in UpdateTrigger() local 2205 if (nsmi == netgroup_stored_map.end()) { in UpdateTrigger() 2224 netgroup_asm_map.find(*(nsmi->second)); in UpdateTrigger() 2235 netgroup_asm_map.insert(*(nsmi->second), ng); in UpdateTrigger() 2239 if (filter_vec[f] == *(nsmi->second)) { in UpdateTrigger()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ |
H A D | molopstest.cpp | 2343 std::string nsmi = MolToSmiles(*nmol); in testIssue252() local 2348 CHECK_INVARIANT(asmi == nsmi, ""); in testIssue252() 4926 std::string nsmi = MolToSmiles(m2, true); in testMolAssignment() local 4927 TEST_ASSERT(nsmi == csmi); in testMolAssignment() 4932 nsmi = MolToSmiles(*m3, true); in testMolAssignment() 4933 TEST_ASSERT(nsmi == csmi); in testMolAssignment()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/space/ |
H A D | sp_init.F | 6 + nwmi,mwmi,nwai,mwai,nsfi,msfi,nsmi,msmi,nsai,msai, argument 30 integer nwmi,mwmi,nwai,mwai,nsfi,msfi,nsmi,msmi,nsai,msai local 220 nsmi=nsm
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/space/ |
H A D | sp_init.F | 6 + nwmi,mwmi,nwai,mwai,nsfi,msfi,nsmi,msmi,nsai,msai, 30 integer nwmi,mwmi,nwai,mwai,nsfi,msfi,nsmi,msmi,nsai,msai 220 nsmi=nsm
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/dports/editors/emacs-devel/emacs-4d1968b/leim/MISC-DIC/ |
H A D | ziranma.cin | 26542 nsmi Ũ��
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/dports/editors/emacs/emacs-27.2/leim/MISC-DIC/ |
H A D | ziranma.cin | 26542 nsmi Ũ��
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/dports/chinese/scim-tables/scim-tables-0.5.10/tables/zh/ |
H A D | Ziranma.txt.in | 29976 nsmi 浓密 218
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