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Searched refs:aatom (Results 1 – 25 of 31) sorted by relevance

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/dports/science/openbabel/openbabel-3.1.1/test/
H A Dtestroundtrip.py72 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 …]
/dports/science/bagel/bagel-1.2.2/src/integral/rys/
H A Dgncompute.cc143 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()
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dsap_kind_types.F35 INTEGER :: aatom component
232 sap_int(iac)%asort(1:na) = sap_int(iac)%alist(1:na)%aatom
H A Dcommutator_rpnl.F221 sap_int(iac)%alist(i)%aatom = 0
226 sap_int(iac)%alist(ilist)%aatom = iatom
H A Dqs_dftb_coulomb.F417 iatom = sap_int(iac)%alist(ia)%aatom
687 sap_int(iac)%alist(i)%aatom = 0
692 sap_int(iac)%alist(ilist)%aatom = iatom
H A Dcore_ppnl.F297 sap_int(iac)%alist(i)%aatom = 0
302 sap_int(iac)%alist(ilist)%aatom = iatom
H A Dxtb_coulomb.F477 iatom = sap_int(iac)%alist(ia)%aatom
885 sap_int(iac)%alist(i)%aatom = 0
890 sap_int(iac)%alist(ilist)%aatom = iatom
H A Dqs_oce_methods.F482 intac(iac)%alist(i)%aatom = 0
487 intac(iac)%alist(ilist)%aatom = atom_a
H A Dqs_dftb3_methods.F207 iatom = sap_int(iac)%alist(ia)%aatom
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dsap_kind_types.F53 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
H A Dqs_dftb_coulomb.F417 iatom = sap_int(iac)%alist(ia)%aatom
687 sap_int(iac)%alist(i)%aatom = 0
692 sap_int(iac)%alist(ilist)%aatom = iatom
H A Dcore_ppnl.F238 sap_int(iac)%alist(i)%aatom = 0
243 sap_int(iac)%alist(ilist)%aatom = iatom
H A Dxtb_coulomb.F477 iatom = sap_int(iac)%alist(ia)%aatom
885 sap_int(iac)%alist(i)%aatom = 0
890 sap_int(iac)%alist(ilist)%aatom = iatom
H A Dqs_oce_methods.F446 intac(iac)%alist(i)%aatom = 0
451 intac(iac)%alist(ilist)%aatom = atom_a
H A Dcommutator_rpnl.F228 sap_int(iac)%alist(i)%aatom = 0
233 sap_int(iac)%alist(ilist)%aatom = iatom
H A Dqs_dftb3_methods.F207 iatom = sap_int(iac)%alist(ia)%aatom
/dports/games/katomic/katomic-21.12.3/po/et/
H A Dkatomic.po317 msgstr "Järgmine aatom"
322 msgstr "Eelmine aatom"
/dports/graphics/gdk-pixbuf2/gdk-pixbuf-2.40.0/po/
H A Det.po550 msgstr[0] "QTIF-aatom on liiga suur (%d bait)"
551 msgstr[1] "QTIF-aatom on liiga suur (%d baiti)"
/dports/science/py-avogadrolibs/avogadrolibs-1.94.0/i18n/
H A Det.po1203 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"
/dports/science/avogadrolibs/avogadrolibs-1.94.0/i18n/
H A Det.po1203 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"
/dports/textproc/py-pyphen/Pyphen-0.10.0/pyphen/dictionaries/
H A Dhyph_et_EE.dic155 5aatom
/dports/www/firefox-esr/firefox-91.8.0/intl/locales/et/hyphenation/
H A Dhyph_et.dic234 5aatom
/dports/lang/spidermonkey78/firefox-78.9.0/intl/locales/et/hyphenation/
H A Dhyph_et.dic234 5aatom
/dports/www/firefox/firefox-99.0/intl/locales/et/hyphenation/
H A Dhyph_et.dic234 5aatom
/dports/mail/thunderbird/thunderbird-91.8.0/intl/locales/et/hyphenation/
H A Dhyph_et.dic234 5aatom

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