| /dports/science/gromacs/gromacs-2021.4/src/gromacs/fileio/ |
| H A D | pdbio.h | 108 gmx_conect conect,
120 gmx_conect conect);
145 gmx_conect conect);
173 void gmx_conect_dump(FILE* fp, gmx_conect conect);
175 gmx_bool gmx_conect_exist(gmx_conect conect, int ai, int aj);
178 void gmx_conect_add(gmx_conect conect, int ai, int aj);
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| H A D | pdbio.cpp | 74 gmx_conection_t* conect; member
373 fprintf(out, "CONECT%5d%5d\n", gc->conect[i].ai + 1, gc->conect[i].aj + 1); in write_pdbfile_indexed()
733 fprintf(fp, "%6s%5d%5d\n", "CONECT", gc->conect[i].ai + 1, gc->conect[i].aj + 1); in gmx_conect_dump()
746 void gmx_conect_done(gmx_conect conect) in gmx_conect_done() argument
748 gmx_conect_t* gc = conect; in gmx_conect_done()
750 sfree(gc->conect); in gmx_conect_done()
755 gmx_conect_t* gc = conect; in gmx_conect_exist()
763 if (((gc->conect[i].ai == ai) && (gc->conect[i].aj == aj)) in gmx_conect_exist()
764 || ((gc->conect[i].aj == ai) && (gc->conect[i].ai == aj))) in gmx_conect_exist()
795 gmx_conect conect) in read_pdbfile() argument
[all …]
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| /dports/science/siesta/siesta-4.1.5/Src/ |
| H A D | hsparse.F | 113 logical, dimension(:), pointer :: conect
145 nullify(conect,listhtmp)
223 conect(io) = .false.
294 if (.not.conect(jo)) then
299 conect(jo) = .true.
309 conect(jo) = .true.
314 if ( conect(jo) ) then
325 conect(jo) = .false.
438 if (conect(jo)) then
463 conect(jo) = .true.
[all …]
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| /dports/science/py-MDAnalysis/MDAnalysis-0.19.2/MDAnalysis/topology/ |
| H A D | PDBParser.py | 379 def _parse_conect(conect): argument
399 atom_id = np.int(conect[6:11])
400 n_bond_atoms = len(conect[11:]) // 5
403 if len(conect[11:]) % n_bond_atoms != 0:
405 "record: {}".format(conect))
411 bond_atoms = (int(conect[11 + i * 5: 16 + i * 5]) for i in
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| /dports/science/py-MDAnalysisTests/MDAnalysisTests-0.19.2/MDAnalysisTests/coordinates/ |
| H A D | test_pdb.py | 344 def conect(): member in TestMultiPDBReader
393 def test_conect_bonds_conect(self, tmpdir, conect): argument
394 assert_equal(len(conect.atoms), 1890)
395 assert_equal(len(conect.bonds), 1922)
398 conect.atoms.write(outfile, bonds="conect")
453 conect = [[a + 1 for a in c] for c in conect]
455 return conect
463 conect = mda.Universe(CONECT, guess_bonds=True)
465 assert_equal(len(conect.atoms), 1890)
466 assert_equal(len(conect.bonds), 1922)
[all …]
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| /dports/science/py-MDAnalysis/MDAnalysis-0.19.2/MDAnalysis/coordinates/ |
| H A D | PDB.py | 694 conect = ([a] + sorted(con[a])
696 connect = ([mapping[x] for x in row] for row in conect)
698 for c in conect:
1031 def CONECT(self, conect): argument
1037 conect = ["{0:5d}".format(entry + 1) for entry in conect]
1038 conect = "".join(conect)
1039 self.pdbfile.write(self.fmt['CONECT'].format(conect))
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| /dports/sysutils/webmin/webmin-1.981/sshd/ |
| H A D | module.info.ro.auto | 1 longdesc_ro=Configurați serverul SSH pentru conectări sigure la distanță.
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| /dports/deskutils/kdeconnect-kde/kdeconnect-kde-21.12.3/po/ast/ |
| H A D | kdeconnect-interfaces.po | 28 msgstr "El preséu ye d'enfotu y ta conectáu"
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| H A D | kdeconnect-kio.po | 43 msgstr "%0 nun ta conectáu"
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| H A D | kdeconnect-app.po | 213 msgstr "Pues editar los comandos nel preséu conectáu"
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| /dports/textproc/p5-Lingua-Stem-Snowball/Lingua-Stem-Snowball-0.952/t/test_voc/ |
| H A D | es.default_enc | 5 conectarse conect
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| H A D | es.utf8 | 5 conectarse conect
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxpreprocess/ |
| H A D | editconf.cpp | 691 gmx_conect conect; in gmx_editconf() local
1201 conect = gmx_conect_generate(top); in gmx_editconf()
1205 conect = nullptr; in gmx_editconf()
1234 … write_pdbfile_indexed(out, name, &atoms, x, pbcType, box, ' ', 1, isize, index, conect, FALSE); in gmx_editconf()
1296 conect, outftp == efPQR); in gmx_editconf()
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| /dports/science/jmol/jmol-14.32.7/src/org/jmol/adapter/smarter/ |
| H A D | AtomSetCollection.java | 349 int[] conect = (int[]) getAtomSetAuxiliaryInfoValue(i, in reverseAtomSets() local
351 if (conect == null) in reverseAtomSets()
353 conect[0] = newIndex[conect[0]]; in reverseAtomSets()
354 conect[1] = atomSetAtomCounts[i]; in reverseAtomSets()
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| /dports/sysutils/xfce4-battery-plugin/xfce4-battery-plugin-1.1.4/po/ |
| H A D | pt_BR.po | 58 msgstr "AVISO: Sua bateria chegou a um estado crítico. Você deveria conectá-la à rede elétrica ou d…
64 msgstr "AVISO: Sua bateria está fraca. Você deveria conectá-la à rede elétrica ou desligar seu comp…
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| /dports/net-im/licq-qt-gui/licq-f271d55/osd/po/ |
| H A D | es.po | 38 msgstr " se conect�"
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| /dports/net-im/licq-osd/licq-f271d55/osd/po/ |
| H A D | es.po | 38 msgstr " se conect�"
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| /dports/net-im/licq-icq/licq-f271d55/osd/po/ |
| H A D | es.po | 38 msgstr " se conect�"
|
| /dports/net-im/licq/licq-f271d55/osd/po/ |
| H A D | es.po | 38 msgstr " se conect�"
|
| /dports/net-im/licq-jabber/licq-f271d55/osd/po/ |
| H A D | es.po | 38 msgstr " se conect�"
|
| /dports/devel/elixir-conform/conform-2.5.2/test/schemas/ |
| H A D | mega_maid.schema.exs | 228 doc: "The database username used to conect to the DAT database.",
236 doc: "The database password used to conect to the DAT database.",
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| /dports/math/libpgmath/flang-d07daf3/tools/flang1/utils/prstab/ |
| H A D | prstab.h | 225 fndgol(void), tokmac(void), conect(void), chncsl(void), tableu(void),
|
| /dports/x11-wm/plasma5-kwin/kwin-5.23.5/po/ro/ |
| H A D | kcm_kwin_virtualdesktops.po | 38 msgstr "A avut loc o eroare în timpul conectării la compozitor."
|
| /dports/comms/kermit/kermit-9.0.305.04/ |
| H A D | ckcker.h | 1312 _PROTOTYP( int conect, (int) );
1314 _PROTOTYP( int conect, (void) );
|
| /dports/mail/grepmail/grepmail-5.3033/t/results/ |
| H A D | recursive2 | 26 > G> already know how to conect the keypad if you can tell me how
129 > G> already know how to conect the keypad if you can tell me how
|