| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Descriptors/ |
| H A D | AUTOCORR3D.cpp | 78 void get3DautocorrelationDesc(double* dist3D, double* topologicaldistance, in get3DautocorrelationDesc() argument
81 Map<MatrixXd> dm(dist3D, numAtoms, numAtoms); in get3DautocorrelationDesc()
186 void get3DautocorrelationDescCustom(double* dist3D, double* topologicaldistance, in get3DautocorrelationDescCustom() argument
190 Map<MatrixXd> dm(dist3D, numAtoms, numAtoms); in get3DautocorrelationDescCustom()
221 void Get3Dauto(double* dist3D, double* topologicaldistance, int numAtoms, in Get3Dauto() argument
224 get3DautocorrelationDesc(dist3D, topologicaldistance, numAtoms, mol, res); in Get3Dauto()
227 void Get3Dautoone(double* dist3D, double* topologicaldistance, int numAtoms, in Get3Dautoone() argument
230 get3DautocorrelationDescCustom(dist3D, topologicaldistance, numAtoms, mol, in Get3Dautoone()
243 double* dist3D = in AUTOCORR3D() local
248 Get3Dautoone(dist3D, topologicaldistance, numAtoms, mol, res, in AUTOCORR3D()
[all …]
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| H A D | EEM.cpp | 124 std::unique_ptr<double[]> getEEMMatrix(double *dist3D, unsigned int n, in getEEMMatrix() argument
126 PRECONDITION(dist3D != nullptr, "bad dist3D argument") in getEEMMatrix()
147 EEM[i * (n + 1) + j] = kappa / dist3D[i * n + j]; in getEEMMatrix()
203 void calculate_charges(ROMol mol, double *dist3D, unsigned int numAtoms, in calculate_charges() argument
205 std::unique_ptr<double[]> A = getEEMMatrix(dist3D, numAtoms, EEMatoms); in calculate_charges()
224 double *dist3D = MolOps::get3DDistanceMat(mol, confId, false, true); in getEEMs() local
229 calculate_charges(mol, dist3D, numAtoms, EEMatoms, result); in getEEMs()
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| H A D | RDF.cpp | 149 void GetRDF(double* dist3D, const ROMol& mol, const Conformer& conf, in GetRDF() argument
151 getRDFDesc(dist3D, mol, conf, res); in GetRDF()
154 void GetRDFone(double* dist3D, const ROMol& mol, const Conformer& conf, in GetRDFone() argument
156 getRDFDescCustom(dist3D, mol, conf, res, customAtomPropName); in GetRDFone()
199 double* dist3D = in RDF() local
207 GetRDFone(dist3D, mol, conf, res, customAtomPropName); in RDF()
211 GetRDF(dist3D, mol, conf, res); in RDF()
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| H A D | MORSE.cpp | 157 void GetMORSE(double *dist3D, const ROMol &mol, const Conformer &conf, in GetMORSE() argument
159 getMORSEDesc(dist3D, mol, conf, res); in GetMORSE()
162 void GetMORSEone(double *dist3D, const ROMol &mol, const Conformer &conf, in GetMORSEone() argument
165 getMORSEDescCustom(dist3D, mol, conf, res, customAtomPropName); in GetMORSEone()
205 double *dist3D = in MORSE() local
210 GetMORSEone(dist3D, mol, conf, res, customAtomPropName); in MORSE()
215 GetMORSE(dist3D, mol, conf, res); in MORSE()
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| H A D | GETAWAY.cpp | 1166 void GetGETAWAYone(double* dist3D, double* AdjMat, std::vector<double> Vpoints, in GetGETAWAYone() argument
1171 PRECONDITION(dist3D != nullptr, "no distance matrix"); in GetGETAWAYone()
1177 Map<MatrixXd> DM(dist3D, numAtoms, numAtoms); in GetGETAWAYone()
1195 void GetGETAWAY(double* dist3D, double* AdjMat, std::vector<double> Vpoints, in GetGETAWAY() argument
1199 PRECONDITION(dist3D != nullptr, "no distance matrix"); in GetGETAWAY()
1206 Map<MatrixXd> DM(dist3D, numAtoms, numAtoms); in GetGETAWAY()
1246 double* dist3D = MolOps::get3DDistanceMat(mol, confId); in GETAWAY() local
1255 GetGETAWAYone(dist3D, AdjMat, Vpoints, mol, conf, Heavylist, res, precision, in GETAWAY()
1261 GetGETAWAY(dist3D, AdjMat, Vpoints, mol, conf, Heavylist, res, precision); in GETAWAY()
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| /dports/games/scummvm/scummvm-2.5.1/engines/trecision/ |
| H A D | trecision.h | 208 float dist3D(float x1, float y1, float z1, float x2, float y2, float z2);
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| H A D | pathfinding3d.cpp | 831 len += _vm->dist3D(_pathNode[i]._x, 0.0f, _pathNode[i]._z, ox, 0.0f, oz); in buildFramelist()
994 len += _vm->dist3D(_pathNode[i]._x, 0.0f, _pathNode[i]._z, in buildFramelist()
1256 …float dist1 = _vm->dist3D(actor->_camera->_ex, 0.0, actor->_camera->_ez, _panel[i]._x1, 0.0, _pane… in initSortPan()
1257 …float dist2 = _vm->dist3D(actor->_camera->_ex, 0.0, actor->_camera->_ez, _panel[i]._x2, 0.0, _pane… in initSortPan()
1402 …float temp = _vm->dist3D(_vm->_actor->_camera->_ex, _vm->_actor->_camera->_ey, _vm->_actor->_camer… in whereIs()
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| H A D | utils.cpp | 250 float TrecisionEngine::dist3D(float x1, float y1, float z1, float x2, float y2, float z2) { in dist3D() function in Trecision::TrecisionEngine
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| /dports/science/openbabel/openbabel-3.1.1/src/formats/libinchi/ |
| H A D | strutil.c | 82 double dist3D( inp_ATOM *at1, inp_ATOM *at2 );
2731 double dist3D( inp_ATOM *at1, inp_ATOM *at2 ) in dist3D() function
2929 r += dist3D( at+iat, at+next ); in move_explicit_Hcation()
2940 r = dist3D( at+iat_H, at+ (int)at[iat_H].neighbor[0] ); in move_explicit_Hcation()
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