| /dports/science/dftbplus/dftbplus-19.1/test/prog/dftb+/md/DNA/ |
| H A D | dftb_in.hsd | 100 CovalentRadius [Angstrom] = 0.6
106 CovalentRadius [Angstrom] = 0.6
112 CovalentRadius [Angstrom] = 0.6
118 CovalentRadius [Angstrom] = 0.6
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| /dports/science/dftbplus/dftbplus-19.1/test/prog/dftb+/md/DNA_Berendsen2/ |
| H A D | dftb_in.hsd | 100 CovalentRadius [Angstrom] = 0.6
106 CovalentRadius [Angstrom] = 0.6
112 CovalentRadius [Angstrom] = 0.6
118 CovalentRadius [Angstrom] = 0.6
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| /dports/science/dftbplus/dftbplus-19.1/test/prog/dftb+/timedep/C66O10N4H44_Ewindow/ |
| H A D | dftb_in.hsd | 28 CovalentRadius [Angstrom] = 0.6
35 CovalentRadius [Angstrom] = 0.6
42 CovalentRadius [Angstrom] = 0.6
49 CovalentRadius [Angstrom] = 0.6
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| /dports/science/dftbplus/dftbplus-19.1/test/prog/dftb+/timedep/C66O10N4H44_OscWindow/ |
| H A D | dftb_in.hsd | 29 CovalentRadius [Angstrom] = 0.6
36 CovalentRadius [Angstrom] = 0.6
43 CovalentRadius [Angstrom] = 0.6
50 CovalentRadius [Angstrom] = 0.6
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| /dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/vis/ |
| H A D | structure_chemview.py | 8 from pymatgen.analysis.molecule_structure_comparator import CovalentRadius
60 max_d = CovalentRadius.radius[sym_i] + CovalentRadius.radius[sym_j] + bond_tol
72 r = CovalentRadius.radius[el]
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| /dports/math/vtk6/VTK-6.2.0/Domains/Chemistry/ |
| H A D | vtkMoleculeToAtomBallFilter.cxx | 33 RadiusSource(CovalentRadius) in vtkMoleculeToAtomBallFilter()
97 case CovalentRadius: in RequestData()
109 if (atomicNum == 1 && RadiusSource == CovalentRadius) in RequestData()
175 case CovalentRadius: in PrintSelf()
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| H A D | vtkMoleculeMapper.h | 115 CovalentRadius = 0, enumerator
128 this->SetAtomicRadiusType(CovalentRadius); in SetAtomicRadiusTypeToCovalentRadius()
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| H A D | vtkMoleculeToAtomBallFilter.h | 49 CovalentRadius = 0, enumerator
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| H A D | vtkBlueObeliskDataParser.h | 107 CovalentRadius, enumerator
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| H A D | vtkBlueObeliskDataParser.cxx | 351 this->CurrentValueType = CovalentRadius; in NewValueStarted()
446 case CovalentRadius: in SetCurrentValue()
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| /dports/math/vtk8/VTK-8.2.0/Domains/Chemistry/ |
| H A D | vtkMoleculeToAtomBallFilter.cxx | 33 RadiusSource(CovalentRadius) in vtkMoleculeToAtomBallFilter()
97 case CovalentRadius: in RequestData()
109 if (atomicNum == 1 && RadiusSource == CovalentRadius) in RequestData()
175 case CovalentRadius: in PrintSelf()
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| H A D | vtkMoleculeMapper.h | 142 CovalentRadius = 0, enumerator
159 this->SetAtomicRadiusType(CovalentRadius); in SetAtomicRadiusTypeToCovalentRadius()
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| H A D | vtkMoleculeToAtomBallFilter.h | 52 CovalentRadius = 0, enumerator
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| H A D | vtkBlueObeliskDataParser.h | 117 CovalentRadius, enumerator
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| H A D | vtkBlueObeliskDataParser.cxx | 339 this->CurrentValueType = CovalentRadius; in NewValueStarted()
435 case CovalentRadius: in SetCurrentValue()
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| /dports/math/vtk9/VTK-9.1.0/Domains/Chemistry/ |
| H A D | vtkMoleculeToAtomBallFilter.cxx | 35 , RadiusSource(CovalentRadius) in vtkMoleculeToAtomBallFilter()
93 case CovalentRadius: in RequestData()
105 if (atomicNum == 1 && RadiusSource == CovalentRadius) in RequestData()
169 case CovalentRadius: in PrintSelf()
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| H A D | vtkMoleculeMapper.h | 143 CovalentRadius = 0, enumerator
158 void SetAtomicRadiusTypeToCovalentRadius() { this->SetAtomicRadiusType(CovalentRadius); } in SetAtomicRadiusTypeToCovalentRadius()
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| H A D | vtkMoleculeToAtomBallFilter.h | 52 CovalentRadius = 0, enumerator
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| H A D | vtkBlueObeliskDataParser.h | 118 CovalentRadius, enumerator
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| H A D | vtkBlueObeliskDataParser.cxx | 308 this->CurrentValueType = CovalentRadius; in NewValueStarted()
403 case CovalentRadius: in SetCurrentValue()
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| /dports/science/dftbplus/dftbplus-19.1/test/prog/dftb+/dispersion/2H2O/ |
| H A D | dftb_in.hsd | 39 CovalentRadius [Angstrom] = 0.6
45 CovalentRadius [Angstrom] = 0.6
|
| /dports/science/mmdb2/mmdb2-2.0.20/mmdb2/ |
| H A D | mmdb_tables.cpp | 114 realtype const CovalentRadius[nElementNames] = { variable
297 if (type>=nElementNames) return 2.2*CovalentRadius[0]; in getCovalentRadius()
298 return CovalentRadius[type]; in getCovalentRadius()
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| H A D | mmdb_tables.h | 67 extern realtype const CovalentRadius[nElementNames];
|
| /dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/ |
| H A D | molecule_structure_comparator.py | 29 class CovalentRadius: class
164 covalent_radius=CovalentRadius.radius,
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| /dports/science/py-abipy/abipy-0.9.0/abipy/display/ |
| H A D | mvtk.py | 169 from pymatgen.analysis.molecule_structure_comparator import CovalentRadius
175 radius = CovalentRadius.radius[symbol]
|