/dports/science/openbabel/openbabel-3.1.1/test/ |
H A D | testroundtrip.py | 72 aatom = a.OBMol.GetAtom(ai+1) 75 if aatom.GetAtomicNum() != batom.GetAtomicNum(): 76 return "Mismatched atom num, %d != %d"%(aatom.GetAtomicNum(), batom.GetAtomicNum()) 77 if aatom.GetHyb() != batom.GetHyb(): 78 return "Mismatched Hyb, %d != %d"%(aatom.GetHyb(), batom.GetHyb()) 79 if aatom.GetExplicitValence() != batom.GetExplicitValence(): 80 …return "Mismatched ExplicitValence, %d != %d"%(aatom.GetExplicitValence(), batom.GetExplicitValenc… 81 if aatom.IsAromatic () != batom.IsAromatic (): 82 return "Mismatched IsAromatic, %d != %d"%( aatom.IsAromatic(), batom.IsAromatic()) 83 if aatom.GetFormalCharge() != batom.GetFormalCharge(): [all …]
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/dports/science/bagel/bagel-1.2.2/src/integral/rys/ |
H A D | gncompute.cc | 143 unsigned int aatom, batom; in compute() local 144 tie(aatom, batom) = iatom_; in compute() 173 double* current_data0 = data_ + size_block_*(3*aatom+0) + offset_iprim; in compute() 174 double* current_data1 = data_ + size_block_*(3*aatom+1) + offset_iprim; in compute() 175 double* current_data2 = data_ + size_block_*(3*aatom+2) + offset_iprim; in compute()
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | sap_kind_types.F | 35 INTEGER :: aatom component 232 sap_int(iac)%asort(1:na) = sap_int(iac)%alist(1:na)%aatom
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H A D | commutator_rpnl.F | 221 sap_int(iac)%alist(i)%aatom = 0 226 sap_int(iac)%alist(ilist)%aatom = iatom
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H A D | qs_dftb_coulomb.F | 417 iatom = sap_int(iac)%alist(ia)%aatom 687 sap_int(iac)%alist(i)%aatom = 0 692 sap_int(iac)%alist(ilist)%aatom = iatom
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H A D | core_ppnl.F | 297 sap_int(iac)%alist(i)%aatom = 0 302 sap_int(iac)%alist(ilist)%aatom = iatom
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H A D | xtb_coulomb.F | 477 iatom = sap_int(iac)%alist(ia)%aatom 885 sap_int(iac)%alist(i)%aatom = 0 890 sap_int(iac)%alist(ilist)%aatom = iatom
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H A D | qs_oce_methods.F | 482 intac(iac)%alist(i)%aatom = 0 487 intac(iac)%alist(ilist)%aatom = atom_a
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H A D | qs_dftb3_methods.F | 207 iatom = sap_int(iac)%alist(ia)%aatom
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | sap_kind_types.F | 53 INTEGER :: aatom component 251 sap_int(iac)%asort(1:na) = sap_int(iac)%alist(1:na)%aatom 390 sap_int(iac)%alist(i)%aatom = 0 395 sap_int(iac)%alist(ilist)%aatom = iatom
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H A D | qs_dftb_coulomb.F | 417 iatom = sap_int(iac)%alist(ia)%aatom 687 sap_int(iac)%alist(i)%aatom = 0 692 sap_int(iac)%alist(ilist)%aatom = iatom
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H A D | core_ppnl.F | 238 sap_int(iac)%alist(i)%aatom = 0 243 sap_int(iac)%alist(ilist)%aatom = iatom
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H A D | xtb_coulomb.F | 477 iatom = sap_int(iac)%alist(ia)%aatom 885 sap_int(iac)%alist(i)%aatom = 0 890 sap_int(iac)%alist(ilist)%aatom = iatom
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H A D | qs_oce_methods.F | 446 intac(iac)%alist(i)%aatom = 0 451 intac(iac)%alist(ilist)%aatom = atom_a
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H A D | commutator_rpnl.F | 228 sap_int(iac)%alist(i)%aatom = 0 233 sap_int(iac)%alist(ilist)%aatom = iatom
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H A D | qs_dftb3_methods.F | 207 iatom = sap_int(iac)%alist(ia)%aatom
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/dports/games/katomic/katomic-21.12.3/po/et/ |
H A D | katomic.po | 317 msgstr "Järgmine aatom" 322 msgstr "Eelmine aatom"
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/dports/graphics/gdk-pixbuf2/gdk-pixbuf-2.40.0/po/ |
H A D | et.po | 550 msgstr[0] "QTIF-aatom on liiga suur (%d bait)" 551 msgstr[1] "QTIF-aatom on liiga suur (%d baiti)"
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/dports/science/py-avogadrolibs/avogadrolibs-1.94.0/i18n/ |
H A D | et.po | 1203 msgstr "Eemalda aatom" 1208 msgstr "Esimene aatom" 1246 msgstr "Eemalda aatom" 1506 msgstr "Viimane aatom" 1511 msgstr "Eemalda aatom" 2134 msgstr "Eemalda aatom" 2585 msgstr "Eemalda aatom" 5299 msgstr "Viimane aatom" 5667 msgstr "Esimene aatom"
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/dports/science/avogadrolibs/avogadrolibs-1.94.0/i18n/ |
H A D | et.po | 1203 msgstr "Eemalda aatom" 1208 msgstr "Esimene aatom" 1246 msgstr "Eemalda aatom" 1506 msgstr "Viimane aatom" 1511 msgstr "Eemalda aatom" 2134 msgstr "Eemalda aatom" 2585 msgstr "Eemalda aatom" 5299 msgstr "Viimane aatom" 5667 msgstr "Esimene aatom"
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/dports/textproc/py-pyphen/Pyphen-0.10.0/pyphen/dictionaries/ |
H A D | hyph_et_EE.dic | 155 5aatom
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/dports/www/firefox-esr/firefox-91.8.0/intl/locales/et/hyphenation/ |
H A D | hyph_et.dic | 234 5aatom
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/dports/lang/spidermonkey78/firefox-78.9.0/intl/locales/et/hyphenation/ |
H A D | hyph_et.dic | 234 5aatom
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/dports/www/firefox/firefox-99.0/intl/locales/et/hyphenation/ |
H A D | hyph_et.dic | 234 5aatom
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/dports/mail/thunderbird/thunderbird-91.8.0/intl/locales/et/hyphenation/ |
H A D | hyph_et.dic | 234 5aatom
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