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Searched refs:getElementSymbol (Results 1 – 25 of 67) sorted by relevance

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/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/include/cantera/thermo/
H A DElements.h126 std::string getElementSymbol(const std::string& ename);
140 std::string getElementSymbol(int atomicNumber);
/dports/graphics/openorienteering-mapper/mapper-0.9.2/test/
H A Dduplicate_equals_t.cpp102 QVERIFY(a.getElementSymbol(i) == nullptr || a.getElementSymbol(i) != b.getElementSymbol(i)); in testDecoupling()
/dports/science/jmol/jmol-14.32.7/src/org/jmol/util/
H A DElements.java280 return "" + isoNumber + getElementSymbol(elemNo); in elementSymbolFromNumber()
282 return getElementSymbol(elemNo); in elementSymbolFromNumber()
284 private static String getElementSymbol(int elemNo) { in getElementSymbol() method in Elements
/dports/graphics/openorienteering-mapper/mapper-0.9.2/src/core/symbols/
H A Dpoint_symbol.h112 Symbol* getElementSymbol(int pos);
114 const Symbol* getElementSymbol(int pos) const;
H A Dpoint_symbol.cpp431 Symbol* PointSymbol::getElementSymbol(int pos) in getElementSymbol() function in OpenOrienteering::PointSymbol
433 return const_cast<Symbol*>(static_cast<const PointSymbol*>(this)->getElementSymbol(pos)); in getElementSymbol()
436 const Symbol* PointSymbol::getElementSymbol(int pos) const in getElementSymbol() function in OpenOrienteering::PointSymbol
561 object->setSymbol(getElementSymbol(i), true); in dimensionForIcon()
/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/src/thermo/
H A DElements.cpp253 string getElementSymbol(const std::string& ename) in getElementSymbol() function
271 string getElementSymbol(int atomicNumber) in getElementSymbol() function
/dports/science/cdk/cdk-cdk-2.3/misc/extra/src/main/java/org/openscience/cdk/config/isotopes/
H A DIsotopeHandler.java126 currentElement = getElementSymbol(atts); in startElement()
168 private String getElementSymbol(Attributes atts) { in getElementSymbol() method in IsotopeHandler
/dports/science/jmol/jmol-14.32.7/src/org/jmol/adapter/readers/xtal/
H A DPWmatReader.java56 addAtomXYZSymName(tokens, 1, null, getElementSymbol(Integer.parseInt(tokens[0]))); in readCoordinates()
H A DXcrysdenReader.java90 addAtomXYZSymName(tokens, 1, null, getElementSymbol(Integer.parseInt(tokens[0]))); in readCoordinates()
/dports/science/jmol/jmol-14.32.7/src/org/jmol/quantum/
H A DNMRCalculation.java397 Float ref = shiftRefsPPM.get(atom.getElementSymbol()); in getChemicalShift()
842 subElements[0][pt] = sub.getElementSymbol(); in calc2or3JorNOE()
852 subElements[1][pt] = sub.getElementSymbol(); in calc2or3JorNOE()
911 String e1 = atom4.getElementSymbol(); in getCalcType()
912 String e2 = (atom2 == null ? null : atom2.getElementSymbol()); in getCalcType()
913 String e3 = (atom3 == null ? null : atom3.getElementSymbol()); in getCalcType()
914 String e4 = atom1.getElementSymbol(); in getCalcType()
/dports/science/jmol/jmol-14.32.7/src/org/jmol/adapter/readers/quantum/
H A DGamessUSReader.java298 atom.elementSymbol = getElementSymbol(atomicNumber); in readAtomsInBohrCoordinates()
329 atom.elementSymbol = getElementSymbol(atomicNumber); in readAtomsInAngstromCoordinates()
H A DGamessUKReader.java117 atom.elementSymbol = getElementSymbol(atomicNumber); in readAtomsInBohrCoordinates()
H A DMopacGraphfReader.java76 atom.elementSymbol = getElementSymbol(atomicNumbers[i]); in readAtoms()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/
H A DAtom.cpp142 res = PeriodicTable::getTable()->getElementSymbol(d_atomicNum); in getSymbol()
299 << PeriodicTable::getTable()->getElementSymbol(d_atomicNum) << ", " in calcExplicitValence()
482 << PeriodicTable::getTable()->getElementSymbol(d_atomicNum) in calcImplicitValence()
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/external/qfitlib/tools/python/
H A Dobabel.py87 def getElementSymbol(self,atom_index): member in Molecule
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Wrap/
H A DTable.cpp75 PeriodicTable::getElementSymbol) in wrap()
/dports/science/jmol/jmol-14.32.7/src/org/jmol/adapter/smarter/
H A DAtomIterator.java93 .getElementNumber(atom.getElementSymbol())); in getElementNumber()
H A DAtom.java109 public String getElementSymbol() { in getElementSymbol() method in Atom
/dports/science/jmol/jmol-14.32.7/src/org/jmol/adapter/readers/spartan/
H A DSpartanInputReader.java112 addAtomXYZSymName(tokens, 1, getElementSymbol(parseIntStr(tokens[0])), null); in readInputAtoms()
/dports/science/jmol/jmol-14.32.7/src/org/jmol/adapter/readers/more/
H A DForceFieldReader.java80 protected boolean getElementSymbol(Atom atom, String atomType) { in getElementSymbol() method in ForceFieldReader
H A DMdTopReader.java97 if (!getElementSymbol(atom, atomType)) in finalizeSubclassReader()
/dports/science/jmol/jmol-14.32.7/src/org/jmol/viewer/
H A DChimeMessenger.java69 + (group3 == null ? a.getElementSymbol() : a.getAtomName()) in getInfoXYZ()
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Descriptors/
H A DMolDescriptors.cpp126 std::make_pair(0, table->getElementSymbol(atNum)); in calcMolFormula()
/dports/science/jmol/jmol-14.32.7/src/org/jmol/api/
H A DJmolAdapter.java78 public static String getElementSymbol(int elementNumber) { in getElementSymbol() method in JmolAdapter
/dports/science/jmol/jmol-14.32.7/src/org/jmol/adapter/readers/simple/
H A DMopacReader.java192 elementSymbol = getElementSymbol(atno); in processCoordinates()

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