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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/
H A Dargos_diana_equivalent.F16 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
H A Dargos_space_start.F6 + 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
H A Dargos_cafe_start.F3 + 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
H A Dargos_prop_start.F5 + 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/
H A Dargos_diana_equivalent.F16 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
H A Dargos_space_start.F6 + 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
H A Dargos_cafe_start.F3 + 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
H A Dargos_prop_start.F5 + 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/diana/
H A Ddia_gettop.F66 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
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/diana/
H A Ddia_gettop.F66 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
/dports/science/openbabel/openbabel-3.1.1/test/
H A Dtestbindings.py168 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 …]
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/JavaWrappers/gmwrapper/src-test/org/RDKit/
H A DSmilesTests.java133 String nsmi = RDKFuncs.MolToSmiles(nmol, true); in testReplacements() local
135 assertEquals("bad smiles: "+nsmi+"!="+expected,nsmi,expected); in testReplacements()
/dports/science/rdkit/rdkit-Release_2021_03_5/Contrib/LEF/
H A DDistancePredict.py152 nnm, nsmi, nfp, nproperty = data variable
153 outRow = [str(id), nm, smi, nnm, nsmi, str(nproperty), str(dist - 1.)]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwmd/
H A Dprp_init.F5 + 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwmd/
H A Dprp_init.F5 + 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/cafe/
H A Dcf_init.F2 + 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
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/cafe/
H A Dcf_init.F2 + 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
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/FileParsers/
H A DtestMolSupplier.cpp1080 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()
/dports/net-mgmt/kismet/kismet-2016-07-R1/
H A Dkis_panel_network.cc2202 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()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/
H A Dmolopstest.cpp2343 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()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/space/
H A Dsp_init.F6 + 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/space/
H A Dsp_init.F6 + 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
/dports/editors/emacs-devel/emacs-4d1968b/leim/MISC-DIC/
H A Dziranma.cin26542 nsmi Ũ��
/dports/editors/emacs/emacs-27.2/leim/MISC-DIC/
H A Dziranma.cin26542 nsmi Ũ��
/dports/chinese/scim-tables/scim-tables-0.5.10/tables/zh/
H A DZiranma.txt.in29976 nsmi 浓密 218

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