Searched refs:mmffBondParams (Results 1 – 5 of 5) sorted by relevance
| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/ForceField/MMFF/ |
| H A D | BondStretch.cpp | 25 double calcBondRestLength(const MMFFBond *mmffBondParams) { in calcBondRestLength() argument
26 PRECONDITION(mmffBondParams, "bond parameters not found"); in calcBondRestLength()
28 return mmffBondParams->r0; in calcBondRestLength()
31 double calcBondForceConstant(const MMFFBond *mmffBondParams) { in calcBondForceConstant() argument
32 PRECONDITION(mmffBondParams, "bond parameters not found"); in calcBondForceConstant()
34 return mmffBondParams->kb; in calcBondForceConstant()
53 const MMFFBond *mmffBondParams) { in BondStretchContrib() argument
61 d_r0 = mmffBondParams->r0; in BondStretchContrib()
62 d_kb = mmffBondParams->kb; in BondStretchContrib()
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| H A D | BondStretch.h | 37 const unsigned int idx2, const MMFFBond *mmffBondParams);
56 const MMFFBond *mmffBondParams);
59 const MMFFBond *mmffBondParams);
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| H A D | Params.h | 344 const MMFFBond *mmffBondParams = nullptr; in operator() local
365 mmffBondParams = &((*res3).second); in operator()
386 mmffBondParams = &d_params[bounds.first - d_bondType.begin()]; in operator()
392 return mmffBondParams; in operator()
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ForceFieldHelpers/MMFF/ |
| H A D | Builder.cpp | 61 MMFFBond mmffBondParams; in addBonds() local
63 mmffBondParams)) { in addBonds()
65 new BondStretchContrib(field, idx1, idx2, &mmffBondParams); in addBonds()
74 mmffBondParams.r0, mmffBondParams.kb, dist); in addBonds()
82 << std::setw(9) << mmffBondParams.r0 << std::setw(9) in addBonds()
83 << dist - mmffBondParams.r0 << std::setw(10) in addBonds()
391 MMFFBond mmffBondParams[2]; in addStretchBend() local
395 mmffBondParams, mmffAngleParams)) { in addStretchBend()
398 &mmffBondParams[0], &mmffBondParams[1]); in addStretchBend()
422 dist1 - mmffBondParams[0].r0, dist2 - mmffBondParams[1].r0, in addStretchBend()
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| H A D | AtomTyper.cpp | 2780 auto *mmffBondParams = new ForceFields::MMFF::MMFFBond(); in getMMFFBondStretchEmpiricalRuleParams() local
2872 mmffBondParams->r0 = (r0_i[0] + r0_i[1] - in getMMFFBondStretchEmpiricalRuleParams()
2882 mmffBondParams->kb = mmffBndkParams->kb * coeff6; in getMMFFBondStretchEmpiricalRuleParams()
2890 mmffBondParams->kb = in getMMFFBondStretchEmpiricalRuleParams()
3669 const MMFFBond *mmffBondParams = in getMMFFBondStretchParams() local
3671 if (!mmffBondParams) { in getMMFFBondStretchParams()
3675 if (mmffBondParams) { in getMMFFBondStretchParams()
3676 mmffBondStretchParams = *mmffBondParams; in getMMFFBondStretchParams()
3678 delete mmffBondParams; in getMMFFBondStretchParams()
3699 MMFFBond mmffBondParams[2]; in getMMFFAngleBendParams() local
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