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Searched refs:atomno (Results 1 – 25 of 51) sorted by relevance

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/dports/science/py-jupyter_jsmol/jupyter-jsmol-2021.3.0/examples/
H A D2 - Advanced scripting.ipynb308 "view2.script('select atomno=1; color red; select atomno=2; color blue')"
349 " select atomno=iat, atomno=jat\n",
354 " select atomno=iat, atomno=jat\n",
359 " select atomno=19, atomno=7\n",
360 " select atomno=iat, atomno=jat\n",
365 " select atomno=iat, atomno=jat\n",
373 " select atomno=iat, atomno=jat\n",
378 " select atomno=iat, atomno=jat\n",
383 " select atomno=iat, atomno=jat\n",
388 " select atomno=iat, atomno=jat\n",
[all …]
/dports/math/eprover/eprover-E-2.0/PYTHON/
H A Dtptp_analyse2.py88 self.atomno = 0
110 self.atomno = header_extract_int(i)
113 self.atomno = header_extract_int(i)
124 self.atomno, self.predno,
221 l = [self.prob_desc[x].atomno for x in self.extract(tptp)]
H A Dtptp_analyse.py88 self.atomno = 0
110 self.atomno = header_extract_int(i)
113 self.atomno = header_extract_int(i)
124 self.atomno, self.predno,
223 l = [self.prob_desc[x].atomno for x in self.extract(tptp)]
/dports/devel/py-cclib/cclib-1.7.1/cclib/bridge/
H A Dcclib2biopython.py27 for coords, atomno in zip(atomcoords, atomnos):
28 symbol = pt.element[atomno]
H A Dcclib2openbabel.py59 atomno = int(atomnos[i])
61 obatom.SetAtomicNum(atomno)
/dports/science/bagel/bagel-1.2.2/src/util/math/
H A Dxyzfile.cc70 double XYZFile::maximum(int atomno) const { in maximum()
72 for (int i = 0; i != atomno; ++i) { in maximum()
H A Dxyzfile.h46 double maximum(int atomno) const;
/dports/science/drawxtl/DRAWxtl/source/DRAWxtl55/
H A DTb_Window.cxx147 int atomno; in handle() local
201 atomno = Maximize_rho (Sense); /* find local maximum (minimum if Sense < 0) */ in handle()
202 Update_Cursor_List (atomno); // add this position to cursor list in handle()
291 atomno = find_proj_atom (Fl::event_x (), Fl::event_y ()); in handle()
292 if (atomno >= 0) in handle()
293 Update_Cursor_List (atomno); // add this position to cursor list in handle()
297 atomno = find_atom (); in handle()
298 Update_Cursor_List (atomno); // add this position to cursor list in handle()
/dports/devel/py-cclib/cclib-1.7.1/test/data/
H A DtestBasis.py67 atomno = self.data.atomnos[iatom]
68 self.assertEqual(len(atom), self.contractions[atomno])
H A DtestSPun.py31 self.assertTrue(numpy.alltrue([numpy.issubdtype(atomno, numpy.signedinteger)
32 for atomno in self.data.atomnos]))
H A DtestGeoOpt.py52 atomnos_types = [numpy.issubdtype(atomno, numpy.signedinteger)
53 for atomno in self.data.atomnos]
H A DtestSP.py53 self.assertTrue(numpy.alltrue([numpy.issubdtype(atomno, numpy.signedinteger)
54 for atomno in self.data.atomnos]))
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/
H A Dbabel.py65 atomno = site.specie.Z
68 obatom.SetAtomicNum(atomno)
/dports/devel/py-cclib/cclib-1.7.1/cclib/io/
H A Dmoldenwriter.py60 for element, no, atomno, coord in zip(elements, nos, atomnos,
63 lines.append(atom_template.format(element, no + 1, atomno,
/dports/devel/py-cclib/cclib-1.7.1/cclib/parser/
H A Dmolproparser.py173 atomno = int(s)
174 atombasis[atomno-1].append(aonum)
178 element = self.table.element[self.atomnos[atomno-1]]
179 aoname = "%s%i_%s" % (element, atomno, functype)
H A Djaguarparser.py431 atomno = int(atom[2:])
433 atomno = int(atom[1:])
434 self.atombasis[atomno-1].append(orbno-1)
H A Dlogfileparser.py466 atomsymbols = [self.table.element[atomno] for atomno in self.atomnos]
H A Dmolcasparser.py953 atomsymbols = [self.table.element[atomno] for atomno in self.atomnos]
H A Dgamessukparser.py535 atomno = int(line[6:9])-1
536 self.atombasis[atomno].append(orbno)
H A Dgamessparser.py1124 atomno = g2-1
1129 atomno = int(oldatom)-1
1132 self.atombasis[atomno].append(orbno)
H A Dgaussianparser.py481 atomno = int(broken[1])
487 if atomno != -1:
488 self.inputatoms.append(atomno)
/dports/science/jmol/jmol-14.32.7/src/org/jmol/script/
H A DScriptManager.java756 int atomno = vwr.ms.getAtomCountInModel(modelIndex);// BH! not quite right if deleted in addHydrogensInline() local
768 .append(" ").appendF(pts[i].z).append(" - - - - ").appendI(++atomno) in addHydrogensInline()
/dports/science/jmol/jmol-14.32.7/src/org/jmol/modelset/
H A DAtomCollection.java608 case T.atomno: in setAPa()
842 public void setAtomNumber(int atomIndex, int atomno, boolean doTaint) { in setAtomNumber() argument
843 if (doTaint && atomno == at[atomIndex].getAtomNumber()) in setAtomNumber()
847 atomSerials[atomIndex] = atomno; in setAtomNumber()
2221 case T.atomno: in getAtomBitsMDa()
/dports/science/jmol/jmol-14.32.7/src/org/jmol/viewer/
H A DJmol.properties5962 …atomno": 1 },{ "element": "carbon","atomno": 3 },{ "element": "nitrogen","atomno": 5 },{ "element"…
6060 "atomno" : 1
6064 "atomno" : 3
6117 "atomno" : 1
6152 "atomno" : 1
6156 "atomno" : 2
6160 "atomno" : 3
6164 "atomno" : 4
6218 …atomno": 1 },{ "element": "carbon","atomno": 3 },{ "element": "nitrogen","atomno": 5 },{ "element"…
8907 subset {atomno < 10}
[all …]
/dports/science/jmol/jmol-14.32.7/src/org/jmol/adapter/readers/xtal/
H A DCrystalReader.java754 int atomno = parseIntStr(tokens[2]); in getCPAtomInfo() local
763 atomInfo.put("atomno", Integer.valueOf(atomno)); in getCPAtomInfo()

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