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Searched refs:GetAtomicNumber (Results 1 – 25 of 58) sorted by relevance

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/dports/math/vtk9/VTK-9.1.0/Domains/Chemistry/Testing/Cxx/
H A DTestPeriodicTable.cxx28 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 …]
H A DTestMolecule.cxx50 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()
/dports/math/vtk6/VTK-6.2.0/Domains/Chemistry/Testing/Cxx/
H A DTestPeriodicTable.cxx28 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 …]
H A DTestMolecule.cxx51 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()
/dports/math/vtk8/VTK-8.2.0/Domains/Chemistry/Testing/Cxx/
H A DTestPeriodicTable.cxx28 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 …]
H A DTestMolecule.cxx51 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()
/dports/science/libghemical/libghemical-3.0.0/src/
H A Dtyperule.cpp195 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()
H A Dmfinder.cpp157 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()
H A Dseqbuild.cpp534 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 …]
H A Datom.h76 const i32s GetAtomicNumber(void) const;
/dports/math/vtk6/VTK-6.2.0/Domains/Chemistry/
H A DvtkPeriodicTable.cxx89 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
H A DvtkPeriodicTable.h63 unsigned short GetAtomicNumber(const vtkStdString &str);
64 unsigned short GetAtomicNumber(const char *str);
/dports/math/vtk8/VTK-8.2.0/Domains/Chemistry/
H A DvtkPeriodicTable.h74 unsigned short GetAtomicNumber(const vtkStdString &str);
75 unsigned short GetAtomicNumber(const char *str);
H A DvtkPeriodicTable.cxx97 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
/dports/math/vtk9/VTK-9.1.0/Domains/Chemistry/
H A DvtkPeriodicTable.h74 unsigned short GetAtomicNumber(const vtkStdString& str);
75 unsigned short GetAtomicNumber(const char* str);
H A DvtkPeriodicTable.cxx99 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
/dports/math/vtk9/VTK-9.1.0/Common/DataModel/
H A DvtkAtom.cxx35 << " Element: " << this->GetAtomicNumber() << " Position: " << this->GetPosition() << endl; in PrintSelf()
39 unsigned short vtkAtom::GetAtomicNumber() const in GetAtomicNumber() function in vtkAtom
H A DvtkAtom.h50 unsigned short GetAtomicNumber() const;
/dports/math/vtk8/VTK-8.2.0/Common/DataModel/
H A DvtkAtom.cxx35 << " Element: " << this->GetAtomicNumber() in PrintSelf()
40 unsigned short vtkAtom::GetAtomicNumber() const in GetAtomicNumber() function in vtkAtom
H A DvtkAtom.h50 unsigned short GetAtomicNumber() const;
/dports/math/vtk6/VTK-6.2.0/Common/DataModel/
H A DvtkAtom.cxx35 << " Element: " << this->GetAtomicNumber() in PrintSelf()
40 unsigned short vtkAtom::GetAtomicNumber() const in GetAtomicNumber() function in vtkAtom
H A DvtkAtom.h43 unsigned short GetAtomicNumber() const;
/dports/math/vtk8/VTK-8.2.0/Filters/Core/Testing/Cxx/
H A DTestAppendMolecule.cxx164 fullMolecule2->AppendAtom(firstAtom3.GetAtomicNumber(), firstAtom3.GetPosition()); in TestAppendMolecule()
168 fullMolecule3->AppendAtom(firstAtom2.GetAtomicNumber(), firstAtom2.GetPosition()); in TestAppendMolecule()
/dports/math/vtk9/VTK-9.1.0/Filters/Core/Testing/Cxx/
H A DTestAppendMolecule.cxx171 fullMolecule2->AppendAtom(firstAtom3.GetAtomicNumber(), firstAtom3.GetPosition()); in TestAppendMolecule()
175 fullMolecule3->AppendAtom(firstAtom2.GetAtomicNumber(), firstAtom2.GetPosition()); in TestAppendMolecule()
/dports/math/vtk9/VTK-9.1.0/IO/Chemistry/
H A DvtkMoleculeReaderBase.cxx406 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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