/dports/math/vtk9/VTK-9.1.0/Domains/Chemistry/Testing/Cxx/ |
H A D | TestPeriodicTable.cxx | 28 if (pTab->GetAtomicNumber("25") != 25) in TestPeriodicTable() 35 if (pTab->GetAtomicNumber("300") != 0 || pTab->GetAtomicNumber("-300") != 0) in TestPeriodicTable() 45 if (pTab->GetAtomicNumber("I'm not an element.") != 0 || pTab->GetAtomicNumber(nullptr) != 0 || in TestPeriodicTable() 46 pTab->GetAtomicNumber(nullString) != 0) in TestPeriodicTable() 49 << pTab->GetAtomicNumber("I'm not an element.") << ", " << pTab->GetAtomicNumber(nullptr) in TestPeriodicTable() 61 if (pTab->GetAtomicNumber(name) != i) in TestPeriodicTable() 80 if (pTab->GetAtomicNumber("D") != pTab->GetAtomicNumber("H")) in TestPeriodicTable() 86 if (pTab->GetAtomicNumber("Deuterium") != pTab->GetAtomicNumber("Hydrogen")) in TestPeriodicTable() 93 if (pTab->GetAtomicNumber("T") != pTab->GetAtomicNumber("H")) in TestPeriodicTable() 99 if (pTab->GetAtomicNumber("Tritium") != pTab->GetAtomicNumber("Hydrogen")) in TestPeriodicTable() [all …]
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H A D | TestMolecule.cxx | 50 if (h1.GetAtomicNumber() != 1) in MoleculeExampleCode1() 52 cout << "Error atomic number incorrect. Expected 1 but got " << h1.GetAtomicNumber() << endl; in MoleculeExampleCode1() 56 if (h2.GetAtomicNumber() != 1) in MoleculeExampleCode1() 58 cout << "Error atomic number incorrect. Expected 1 but got " << h2.GetAtomicNumber() << endl; in MoleculeExampleCode1() 104 if (h1.GetAtomicNumber() != 1) in MoleculeExampleCode2() 106 cout << "Error atomic number incorrect. Expected 1 but got " << h1.GetAtomicNumber() << endl; in MoleculeExampleCode2() 110 if (h2.GetAtomicNumber() != 1) in MoleculeExampleCode2() 112 cout << "Error atomic number incorrect. Expected 1 but got " << h2.GetAtomicNumber() << endl; in MoleculeExampleCode2()
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/dports/math/vtk6/VTK-6.2.0/Domains/Chemistry/Testing/Cxx/ |
H A D | TestPeriodicTable.cxx | 28 if (pTab->GetAtomicNumber("25") != 25) in TestPeriodicTable() 35 if (pTab->GetAtomicNumber("300") != 0 || in TestPeriodicTable() 36 pTab->GetAtomicNumber("-300") != 0) in TestPeriodicTable() 48 pTab->GetAtomicNumber(0) != 0 || in TestPeriodicTable() 65 if (pTab->GetAtomicNumber(name) != i) in TestPeriodicTable() 75 if (pTab->GetAtomicNumber(symbol) != i) in TestPeriodicTable() 88 if (pTab->GetAtomicNumber("D") != pTab->GetAtomicNumber("H")) in TestPeriodicTable() 94 if (pTab->GetAtomicNumber("Deuterium") != pTab->GetAtomicNumber("Hydrogen")) in TestPeriodicTable() 102 if (pTab->GetAtomicNumber("T") != pTab->GetAtomicNumber("H")) in TestPeriodicTable() 108 if (pTab->GetAtomicNumber("Tritium") != pTab->GetAtomicNumber("Hydrogen")) in TestPeriodicTable() [all …]
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H A D | TestMolecule.cxx | 51 if (h1.GetAtomicNumber() != 1) in MoleculeExampleCode1() 54 << h1.GetAtomicNumber() << endl; in MoleculeExampleCode1() 58 if (h2.GetAtomicNumber() != 1) in MoleculeExampleCode1() 61 << h2.GetAtomicNumber() << endl; in MoleculeExampleCode1() 108 if (h1.GetAtomicNumber() != 1) in MoleculeExampleCode2() 111 << h1.GetAtomicNumber() << endl; in MoleculeExampleCode2() 115 if (h2.GetAtomicNumber() != 1) in MoleculeExampleCode2() 118 << h2.GetAtomicNumber() << endl; in MoleculeExampleCode2()
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/dports/math/vtk8/VTK-8.2.0/Domains/Chemistry/Testing/Cxx/ |
H A D | TestPeriodicTable.cxx | 28 if (pTab->GetAtomicNumber("25") != 25) in TestPeriodicTable() 35 if (pTab->GetAtomicNumber("300") != 0 || in TestPeriodicTable() 36 pTab->GetAtomicNumber("-300") != 0) in TestPeriodicTable() 48 pTab->GetAtomicNumber(nullptr) != 0 || in TestPeriodicTable() 65 if (pTab->GetAtomicNumber(name) != i) in TestPeriodicTable() 75 if (pTab->GetAtomicNumber(symbol) != i) in TestPeriodicTable() 88 if (pTab->GetAtomicNumber("D") != pTab->GetAtomicNumber("H")) in TestPeriodicTable() 94 if (pTab->GetAtomicNumber("Deuterium") != pTab->GetAtomicNumber("Hydrogen")) in TestPeriodicTable() 102 if (pTab->GetAtomicNumber("T") != pTab->GetAtomicNumber("H")) in TestPeriodicTable() 108 if (pTab->GetAtomicNumber("Tritium") != pTab->GetAtomicNumber("Hydrogen")) in TestPeriodicTable() [all …]
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H A D | TestMolecule.cxx | 51 if (h1.GetAtomicNumber() != 1) in MoleculeExampleCode1() 54 << h1.GetAtomicNumber() << endl; in MoleculeExampleCode1() 58 if (h2.GetAtomicNumber() != 1) in MoleculeExampleCode1() 61 << h2.GetAtomicNumber() << endl; in MoleculeExampleCode1() 108 if (h1.GetAtomicNumber() != 1) in MoleculeExampleCode2() 111 << h1.GetAtomicNumber() << endl; in MoleculeExampleCode2() 115 if (h2.GetAtomicNumber() != 1) in MoleculeExampleCode2() 118 << h2.GetAtomicNumber() << endl; in MoleculeExampleCode2()
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/dports/science/libghemical/libghemical-3.0.0/src/ |
H A D | typerule.cpp | 195 bool problem = (el.GetAtomicNumber() == NOT_DEFINED && tmp2[0] != '*'); in ReadSubRule() 202 newring[n1] = (char) el.GetAtomicNumber(); in ReadSubRule() 225 bool problem2 = (newsr.el.GetAtomicNumber() == NOT_DEFINED && tmp2[0] != '*'); in ReadSubRule() 266 …f (sr_vector[rule].el.GetAtomicNumber() != NOT_DEFINED && sr_vector[rule].el.GetAtomicNumber() != … in CheckRules() 310 if ((* it1++).atmr->el.GetAtomicNumber() != 1) n1++; in CheckRules() 320 if ((* it1++).atmr->el.GetAtomicNumber() == 1) n1++; in CheckRules() 330 switch ((* it1++).atmr->el.GetAtomicNumber()) in CheckRules() 409 if (sr_vector[p2].el.GetAtomicNumber() == NOT_DEFINED) p1 << "*"; in PrintSubRules()
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H A D | mfinder.cpp | 157 i32s tmp1 = (* it1).el.GetAtomicNumber(); in Identify() 159 if (tmp1 == main_vector.front().el.GetAtomicNumber()) // look for heads... in Identify() 168 if (tmp1 == main_vector.back().el.GetAtomicNumber()) // look for tails... in Identify() 517 if (ref1->el.GetAtomicNumber() != main_vector[index].el.GetAtomicNumber()) return; in FindPath() 524 if (ref1->el.GetAtomicNumber() != conn_vector[index2].el.GetAtomicNumber()) return; in FindPath() 612 i32s el = tdata[tmpv1[n1]].el.GetAtomicNumber(); in CheckTemplate() 613 if (el != NOT_DEFINED && el != tmpv2[tmpv3[n1]].atmr->el.GetAtomicNumber()) test = false; in CheckTemplate()
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H A D | seqbuild.cpp | 534 i32s tmp1 = (* it1).el.GetAtomicNumber(); in Identify() 536 if (tmp1 == main_vector.front().el.GetAtomicNumber()) // look for heads... in Identify() 545 if (tmp1 == main_vector.back().el.GetAtomicNumber()) // look for tails... in Identify() 612 if ((* itX).atmr->el.GetAtomicNumber() <= 1) continue; in Identify() 622 head_el = refX->el.GetAtomicNumber(); in Identify() 642 if ((* itX).atmr->el.GetAtomicNumber() == 8) continue; in Identify() 652 tail_el = refX->el.GetAtomicNumber(); in Identify() 1011 if ((* it1).el.GetAtomicNumber() != 1) continue; in Identify() 1432 if (ref1->el.GetAtomicNumber() != main_vector[index].el.GetAtomicNumber()) return; in FindPath() 1439 if (ref1->el.GetAtomicNumber() != conn_vector[index2].el.GetAtomicNumber()) return; in FindPath() [all …]
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H A D | atom.h | 76 const i32s GetAtomicNumber(void) const;
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/dports/math/vtk6/VTK-6.2.0/Domains/Chemistry/ |
H A D | vtkPeriodicTable.cxx | 89 unsigned short vtkPeriodicTable::GetAtomicNumber(const vtkStdString &str) in GetAtomicNumber() function in vtkPeriodicTable 91 return this->GetAtomicNumber(str.c_str()); in GetAtomicNumber() 95 unsigned short vtkPeriodicTable::GetAtomicNumber(const char *str) in GetAtomicNumber() function in vtkPeriodicTable
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H A D | vtkPeriodicTable.h | 63 unsigned short GetAtomicNumber(const vtkStdString &str); 64 unsigned short GetAtomicNumber(const char *str);
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/dports/math/vtk8/VTK-8.2.0/Domains/Chemistry/ |
H A D | vtkPeriodicTable.h | 74 unsigned short GetAtomicNumber(const vtkStdString &str); 75 unsigned short GetAtomicNumber(const char *str);
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H A D | vtkPeriodicTable.cxx | 97 unsigned short vtkPeriodicTable::GetAtomicNumber(const vtkStdString &str) in GetAtomicNumber() function in vtkPeriodicTable 99 return this->GetAtomicNumber(str.c_str()); in GetAtomicNumber() 103 unsigned short vtkPeriodicTable::GetAtomicNumber(const char *str) in GetAtomicNumber() function in vtkPeriodicTable
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/dports/math/vtk9/VTK-9.1.0/Domains/Chemistry/ |
H A D | vtkPeriodicTable.h | 74 unsigned short GetAtomicNumber(const vtkStdString& str); 75 unsigned short GetAtomicNumber(const char* str);
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H A D | vtkPeriodicTable.cxx | 99 unsigned short vtkPeriodicTable::GetAtomicNumber(const vtkStdString& str) in GetAtomicNumber() function in vtkPeriodicTable 101 return this->GetAtomicNumber(str.c_str()); in GetAtomicNumber() 105 unsigned short vtkPeriodicTable::GetAtomicNumber(const char* str) in GetAtomicNumber() function in vtkPeriodicTable
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/dports/math/vtk9/VTK-9.1.0/Common/DataModel/ |
H A D | vtkAtom.cxx | 35 << " Element: " << this->GetAtomicNumber() << " Position: " << this->GetPosition() << endl; in PrintSelf() 39 unsigned short vtkAtom::GetAtomicNumber() const in GetAtomicNumber() function in vtkAtom
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H A D | vtkAtom.h | 50 unsigned short GetAtomicNumber() const;
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/dports/math/vtk8/VTK-8.2.0/Common/DataModel/ |
H A D | vtkAtom.cxx | 35 << " Element: " << this->GetAtomicNumber() in PrintSelf() 40 unsigned short vtkAtom::GetAtomicNumber() const in GetAtomicNumber() function in vtkAtom
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H A D | vtkAtom.h | 50 unsigned short GetAtomicNumber() const;
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/dports/math/vtk6/VTK-6.2.0/Common/DataModel/ |
H A D | vtkAtom.cxx | 35 << " Element: " << this->GetAtomicNumber() in PrintSelf() 40 unsigned short vtkAtom::GetAtomicNumber() const in GetAtomicNumber() function in vtkAtom
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H A D | vtkAtom.h | 43 unsigned short GetAtomicNumber() const;
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/dports/math/vtk8/VTK-8.2.0/Filters/Core/Testing/Cxx/ |
H A D | TestAppendMolecule.cxx | 164 fullMolecule2->AppendAtom(firstAtom3.GetAtomicNumber(), firstAtom3.GetPosition()); in TestAppendMolecule() 168 fullMolecule3->AppendAtom(firstAtom2.GetAtomicNumber(), firstAtom2.GetPosition()); in TestAppendMolecule()
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/dports/math/vtk9/VTK-9.1.0/Filters/Core/Testing/Cxx/ |
H A D | TestAppendMolecule.cxx | 171 fullMolecule2->AppendAtom(firstAtom3.GetAtomicNumber(), firstAtom3.GetPosition()); in TestAppendMolecule() 175 fullMolecule3->AppendAtom(firstAtom2.GetAtomicNumber(), firstAtom2.GetPosition()); in TestAppendMolecule()
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/dports/math/vtk9/VTK-9.1.0/IO/Chemistry/ |
H A D | vtkMoleculeReaderBase.cxx | 406 unsigned int atomNumber = this->PeriodicTable->GetAtomicNumber(atomTypeName); in MakeAtomType() 415 return this->PeriodicTable->GetAtomicNumber(std::string(1, atomTypeName[0])); in MakeAtomType()
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