| /dports/science/cdk/cdk-cdk-2.3/base/data/src/test/java/org/openscience/cdk/ |
| H A D | IsotopeTest.java | 93 iso.setMassNumber(12); in testCompare_MassNumber()
95 iso2.setMassNumber((int) 12.0); in testCompare_MassNumber()
102 iso.setMassNumber(new Integer(12)); in testCompare_MassNumberIntegers()
104 iso2.setMassNumber(new Integer(12)); in testCompare_MassNumberIntegers()
111 iso.setMassNumber(Integer.valueOf(12)); in testCompare_MassNumberIntegers_ValueOf()
113 iso2.setMassNumber(Integer.valueOf(12)); in testCompare_MassNumberIntegers_ValueOf()
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| /dports/science/cdk/cdk-cdk-2.3/base/silent/src/test/java/org/openscience/cdk/silent/ |
| H A D | IsotopeTest.java | 92 iso.setMassNumber(12); in testCompare_MassNumber()
94 iso2.setMassNumber((int) 12.0); in testCompare_MassNumber()
101 iso.setMassNumber(new Integer(12)); in testCompare_MassNumberIntegers()
103 iso2.setMassNumber(new Integer(12)); in testCompare_MassNumberIntegers()
110 iso.setMassNumber(Integer.valueOf(12)); in testCompare_MassNumberIntegers_ValueOf()
112 iso2.setMassNumber(Integer.valueOf(12)); in testCompare_MassNumberIntegers_ValueOf()
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| /dports/science/cdk/cdk-cdk-2.3/base/test-interfaces/src/test/java/org/openscience/cdk/interfaces/ |
| H A D | AbstractIsotopeTest.java | 61 i.setMassNumber(2); in testSetMassNumber_Integer()
120 iso.setMassNumber(12); in testClone_MassNumber()
124 iso.setMassNumber(13); in testClone_MassNumber()
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| /dports/science/cdk/cdk-cdk-2.3/storage/ctab/src/test/java/org/openscience/cdk/io/ |
| H A D | MDLV2000PropertiesBlockTest.java | 136 verify(mock.getAtom(0)).setMassNumber(13); in c13()
143 verify(mock.getAtom(0)).setMassNumber(13); in c13n14()
144 verify(mock.getAtom(2)).setMassNumber(14); in c13n14()
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| H A D | MDLV3000WriterTest.java | 92 mol.getAtom(0).setMassNumber(2); in outputMassNumber()
117 mol.getAtom(0).setMassNumber(2); in nullBondOrder()
129 mol.getAtom(0).setMassNumber(2); in unsetBondOrder()
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| /dports/science/cdk/cdk-cdk-2.3/storage/inchi/src/main/java/org/openscience/cdk/inchi/ |
| H A D | InChIToStructure.java | 187 cAt.setMassNumber(massNumber + (isotopicMass - ISOTOPIC_SHIFT_FLAG)); in generateAtomContainerFromInchi()
192 cAt.setMassNumber(isotopicMass); in generateAtomContainerFromInchi()
202 deut.setMassNumber(2); in generateAtomContainerFromInchi()
213 trit.setMassNumber(3); in generateAtomContainerFromInchi()
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| /dports/science/cdk/cdk-cdk-2.3/base/core/src/main/java/org/openscience/cdk/config/ |
| H A D | Isotopes.java | 123 atom.setMassNumber(null); in clearMajorIsotopes()
139 iso.setMassNumber(null); in clearMajorIsotopes()
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| H A D | BODRIsotope.java | 161 public void setMassNumber(Integer massNumber) {} in setMassNumber() method in BODRIsotope
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| /dports/science/cdk/cdk-cdk-2.3/base/interfaces/src/main/java/org/openscience/cdk/interfaces/ |
| H A D | IIsotope.java | 90 public void setMassNumber(Integer massNumber); in setMassNumber() method
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| /dports/science/cdk/cdk-cdk-2.3/tool/formula/src/main/java/org/openscience/cdk/tools/manipulator/ |
| H A D | MolecularFormulaManipulator.java | 276 boolean setOne, boolean setMassNumber) { in getString() argument
284 if (!setMassNumber) { in getString()
391 … public static String getString(IMolecularFormula formula, boolean setOne, boolean setMassNumber) { in getString() argument
394 return getString(formula, generateOrderEle_Hill_WithCarbons(), setOne, setMassNumber); in getString()
396 return getString(formula, generateOrderEle_Hill_NoCarbons(), setOne, setMassNumber); in getString()
697 isotope.setMassNumber(mass); in parseIsotope()
702 isotope.setMassNumber(major.getMassNumber()); in parseIsotope()
1523 proton.setMassNumber(1); in adjustProtonation()
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| /dports/science/cdk/cdk-cdk-2.3/legacy/src/main/java/org/openscience/cdk/isomorphism/matchers/smarts/ |
| H A D | MassAtom.java | 47 setMassNumber(mass); in MassAtom()
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| /dports/science/cdk/cdk-cdk-2.3/base/core/src/main/java/org/openscience/cdk/ |
| H A D | AtomRef.java | 185 public void setMassNumber(Integer massNumber) { in setMassNumber() method in AtomRef
186 atom.setMassNumber(massNumber); in setMassNumber()
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| /dports/science/cdk/cdk-cdk-2.3/base/datadebug/src/main/java/org/openscience/cdk/debug/ |
| H A D | DebugIsotope.java | 267 public void setMassNumber(Integer massNumber) { in setMassNumber() method in DebugIsotope
269 super.setMassNumber(massNumber); in setMassNumber()
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| H A D | DebugAtomType.java | 260 public void setMassNumber(Integer massNumber) { in setMassNumber() method in DebugAtomType
262 super.setMassNumber(massNumber); in setMassNumber()
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| H A D | DebugFragmentAtom.java | 338 public void setMassNumber(Integer massNumber) { in setMassNumber() method in DebugFragmentAtom
340 super.setMassNumber(massNumber); in setMassNumber()
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| H A D | DebugAtom.java | 350 public void setMassNumber(Integer massNumber) { in setMassNumber() method in DebugAtom
352 super.setMassNumber(massNumber); in setMassNumber()
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| H A D | DebugPseudoAtom.java | 324 public void setMassNumber(Integer massNumber) { in setMassNumber() method in DebugPseudoAtom
326 super.setMassNumber(massNumber); in setMassNumber()
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| /dports/science/cdk/cdk-cdk-2.3/storage/io/src/test/java/org/openscience/cdk/io/ |
| H A D | CDKSourceCodeWriterTest.java | 61 atom.setMassNumber(14); in testOutput()
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| /dports/science/cdk/cdk-cdk-2.3/base/test-core/src/test/java/org/openscience/cdk/config/ |
| H A D | BODRIsotopeTest.java | 53 isotope.setMassNumber(15); in testImmutable()
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| /dports/science/cdk/cdk-cdk-2.3/base/data/src/main/java/org/openscience/cdk/ |
| H A D | Atom.java | 659 atom.setMassNumber(null); in parseAtomSymbol()
661 atom.setMassNumber(mass); in parseAtomSymbol()
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| H A D | Isotope.java | 248 public void setMassNumber(Integer massNumber) { in setMassNumber() method in Isotope
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| /dports/science/cdk/cdk-cdk-2.3/base/silent/src/main/java/org/openscience/cdk/silent/ |
| H A D | Atom.java | 655 atom.setMassNumber(null); in parseAtomSymbol()
657 atom.setMassNumber(mass); in parseAtomSymbol()
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| H A D | Isotope.java | 240 public void setMassNumber(Integer massNumber) { in setMassNumber() method in Isotope
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| /dports/science/cdk/cdk-cdk-2.3/storage/ctab/src/main/java/org/openscience/cdk/io/ |
| H A D | MDLV2000Reader.java | 719 atom.setMassNumber(-1); // checked after M ISO is processed in readAtomFast()
721 atom.setMassNumber(majorIsotope.getMassNumber() + massDiff); in readAtomFast()
928 container.getAtom(offset + index).setMassNumber(mass); in readPropertiesFast()
1218 atom.setMassNumber(null); in readPropertiesFast()
1326 atom.setMassNumber(2); in createAtom()
1332 atom.setMassNumber(3); in createAtom()
1591 pseudoAtom.setMassNumber(atom.getMassNumber()); in label()
1678 atom.setMassNumber(major.getMassNumber() + massDiff); in readAtomSlow()
1938 isotope.setMassNumber(absMass); in readPropertiesSlow()
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| /dports/science/cdk/cdk-cdk-2.3/storage/smiles/src/test/java/org/openscience/cdk/smiles/ |
| H A D | CDKToBeamTest.java | 152 a.setMassNumber(13); in specifiedIsotope()
160 a.setMassNumber(12); in noDefaultIsotope()
320 a.setMassNumber(13); in C13_isomeric()
331 a.setMassNumber(13); in C13_nonIsomeric()
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