| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Descriptors/ |
| H A D | MolData3Ddescriptors.cpp | 22 int numAtoms = mol.getNumAtoms(); in GetRelativeMW() local
33 int numAtoms = mol.getNumAtoms(); in GetRelativePol() local
45 int numAtoms = mol.getNumAtoms(); in GetRelativeVdW() local
57 int numAtoms = mol.getNumAtoms(); in GetRelativeRcov() local
69 int numAtoms = mol.getNumAtoms(); in GetRelativeENeg() local
81 int numAtoms = mol.getNumAtoms(); in GetRelativeIonPol() local
93 int numAtoms = mol.getNumAtoms(); in GetCustomAtomProp() local
128 int numAtoms = mol.getNumAtoms(); in GetIState() local
153 int numAtoms = mol.getNumAtoms(); in GetIStateDrag() local
179 int numAtoms = mol.getNumAtoms(); in GetEState() local
[all …]
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| H A D | AUTOCORR2D.cpp | 49 void get2DautocorrelationDesc(const double* dist, unsigned int numAtoms, in get2DautocorrelationDesc()
151 void get2DautocorrelationDescCustom(const double* dist, unsigned int numAtoms, in get2DautocorrelationDescCustom()
218 void Get2Dauto(const double* dist, unsigned int numAtoms, const ROMol& mol, in Get2Dauto()
222 void Get2Dautoone(const double* dist, unsigned int numAtoms, const ROMol& mol, in Get2Dautoone()
231 unsigned int numAtoms = mol.getNumAtoms(); in AUTOCORR2D() local
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| H A D | AUTOCORR3D.cpp | 60 double* GetGeodesicMatrix(double* dist, int lag, int numAtoms) { in GetGeodesicMatrix()
79 int numAtoms, const ROMol& mol, in get3DautocorrelationDesc()
187 int numAtoms, const ROMol& mol, in get3DautocorrelationDescCustom()
221 void Get3Dauto(double* dist3D, double* topologicaldistance, int numAtoms, in Get3Dauto()
227 void Get3Dautoone(double* dist3D, double* topologicaldistance, int numAtoms, in Get3Dautoone()
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| H A D | WHIM.cpp | 71 MatrixXd MatOrigin, int numAtoms, double th) { in getWhimD()
229 int numAtoms = conf.getNumAtoms(); in GetWHIMs() local
286 int numAtoms = conf.getNumAtoms(); in GetWHIMsCustom() local
305 int numAtoms = mol.getNumAtoms(); in getWHIM() local
354 int numAtoms = mol.getNumAtoms(); in getWHIMone() local
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| H A D | testEEM.cpp | 71 int numAtoms = m->getNumAtoms(); in testEEM1() local
154 int numAtoms = m->getNumAtoms(); in testEEM2() local
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| /dports/science/openbabel/openbabel-3.1.1/scripts/php/example/ |
| H A D | example1.php | 7 $numAtoms = $obMol->NumAtoms(); # now 1 atom variable
19 $numAtoms = $obMol->NumAtoms(); # now 5 atoms variable
22 $numAtoms = $obMol->NumAtoms(); # now 9 atoms variable
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/trajectoryanalysis/tests/ |
| H A D | topologyinformation.cpp | 99 void runCommonTests(const TopologyInformation& topInfo, const int numAtoms) in runCommonTests()
134 const int numAtoms = 156; in TEST() local
166 const int numAtoms = 156; in TEST() local
218 const int numAtoms = 156; in TEST() local
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/tests/ |
| H A D | shake.cpp | 150 static void runTest(size_t gmx_unused numAtoms, in runTest()
243 int numAtoms = 2; in TEST_F() local
263 int numAtoms = 4; in TEST_F() local
288 int numAtoms = 3; in TEST_F() local
313 int numAtoms = 4; in TEST_F() local
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| H A D | constr.cpp | 313 int numAtoms = 2; in TEST_P() local
368 int numAtoms = 4; in TEST_P() local
427 int numAtoms = 3; in TEST_P() local
486 int numAtoms = 4; in TEST_P() local
546 int numAtoms = 4; in TEST_P() local
605 int numAtoms = 3; in TEST_P() local
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/ |
| H A D | gpuforcereduction_impl.cu | 74 const int numAtoms) in reduceKernel()
116 const int numAtoms, in reinit()
232 const int numAtoms, in reinit()
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| H A D | energydrifttracker.h | 62 EnergyDriftTracker(int numAtoms) : numAtoms_(numAtoms) {} in EnergyDriftTracker()
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| /dports/science/py-avogadrolibs/avogadrolibs-1.94.0/avogadro/io/ |
| H A D | xyzformat.cpp | 57 size_t numAtoms = 0; in read() local
173 size_t numAtoms = mol.atomCount(); in write() local
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| /dports/science/avogadrolibs/avogadrolibs-1.94.0/avogadro/io/ |
| H A D | xyzformat.cpp | 57 size_t numAtoms = 0; in read() local
173 size_t numAtoms = mol.atomCount(); in write() local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/java/ |
| H A D | FragmentDefinition.java | 4 public int numAtoms, numBonds; field in FragmentDefinition
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| H A D | SegmentDefinition.java | 4 public int numAtoms, numBonds, numTorsions, numImpropers; field in SegmentDefinition
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/java/ |
| H A D | FragmentDefinition.java | 4 public int numAtoms, numBonds; field in FragmentDefinition
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| H A D | SegmentDefinition.java | 4 public int numAtoms, numBonds, numTorsions, numImpropers; field in SegmentDefinition
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/ewald/ |
| H A D | pme_force_sender_gpu.h | 58 int numAtoms = -1; member
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdtypes/ |
| H A D | forcebuffers.cpp | 84 void ForceBuffers::resize(int numAtoms) in resize()
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| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/python/examples/ |
| H A D | simpExample.py | 18 numAtoms = lmp.extract_global("natoms", 0) variable
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| /dports/math/vtk6/VTK-6.2.0/Domains/Chemistry/ |
| H A D | vtkMoleculeMapper.cxx | 245 const vtkIdType numAtoms = this->GetInput()->GetNumberOfAtoms(); in GetSelectedAtomsAndBonds() local
341 const vtkIdType numAtoms = molecule->GetNumberOfAtoms(); in UpdateAtomGlyphPolyData() local
394 const vtkIdType numAtoms = molecule->GetNumberOfAtoms(); in UpdateBondGlyphPolyData() local
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/domdec/ |
| H A D | atomdistribution.cpp | 57 AtomDistribution::AtomDistribution(const ivec numCells, int numAtomGroups, int numAtoms) : in AtomDistribution()
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| H A D | utility.cpp | 106 void dd_resize_atominfo_and_state(t_forcerec* fr, t_state* state, const int numAtoms) in dd_resize_atominfo_and_state()
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| /dports/science/py-avogadrolibs/avogadrolibs-1.94.0/avogadro/core/ |
| H A D | avospglib.cpp | 50 Index numAtoms = mol.atomCount(); in getHallNumber() local
119 Index numAtoms = mol.atomCount(); in standardizeCell() local
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| /dports/science/avogadrolibs/avogadrolibs-1.94.0/avogadro/core/ |
| H A D | avospglib.cpp | 50 Index numAtoms = mol.atomCount(); in getHallNumber() local
119 Index numAtoms = mol.atomCount(); in standardizeCell() local
|