Searched refs:maxDihedralDeg (Results 1 – 5 of 5) sorted by relevance
| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/ForceField/MMFF/ |
| H A D | TorsionConstraint.cpp | 29 double maxDihedralDeg) { in checkPrecondition() argument
31 PRECONDITION(!(minDihedralDeg > maxDihedralDeg), in checkPrecondition()
61 unsigned int idx4, double minDihedralDeg, double maxDihedralDeg, in setParameters() argument
69 RDKit::ForceFieldsHelper::normalizeAngleDeg(maxDihedralDeg); in setParameters()
71 d_maxDihedralDeg = maxDihedralDeg; in setParameters()
77 unsigned int idx4, double minDihedralDeg, double maxDihedralDeg, in TorsionConstraintContrib() argument
80 maxDihedralDeg); in TorsionConstraintContrib()
81 setParameters(owner, idx1, idx2, idx3, idx4, minDihedralDeg, maxDihedralDeg, in TorsionConstraintContrib()
88 double maxDihedralDeg, double forceConst) { in TorsionConstraintContrib() argument
90 maxDihedralDeg); in TorsionConstraintContrib()
[all …]
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| H A D | TorsionConstraint.h | 41 double maxDihedralDeg, double forceConst);
45 double minDihedralDeg, double maxDihedralDeg,
59 double minDihedralDeg, double maxDihedralDeg,
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/ForceField/UFF/ |
| H A D | TorsionConstraint.cpp | 29 double maxDihedralDeg) { in checkPrecondition() argument
31 PRECONDITION(!(minDihedralDeg > maxDihedralDeg), in checkPrecondition()
61 unsigned int idx4, double minDihedralDeg, double maxDihedralDeg, in setParameters() argument
69 RDKit::ForceFieldsHelper::normalizeAngleDeg(maxDihedralDeg); in setParameters()
71 d_maxDihedralDeg = maxDihedralDeg; in setParameters()
77 unsigned int idx4, double minDihedralDeg, double maxDihedralDeg, in TorsionConstraintContrib() argument
80 maxDihedralDeg); in TorsionConstraintContrib()
81 setParameters(owner, idx1, idx2, idx3, idx4, minDihedralDeg, maxDihedralDeg, in TorsionConstraintContrib()
88 double maxDihedralDeg, double forceConst) { in TorsionConstraintContrib() argument
90 maxDihedralDeg); in TorsionConstraintContrib()
[all …]
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| H A D | TorsionConstraint.h | 41 double maxDihedralDeg, double forceConst);
45 double minDihedralDeg, double maxDihedralDeg,
59 double minDihedralDeg, double maxDihedralDeg,
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/ForceField/Wrap/ |
| H A D | ForceField.cpp | 64 double minDihedralDeg, double maxDihedralDeg, in UFFAddTorsionConstraint() argument
68 maxDihedralDeg, forceConstant); in UFFAddTorsionConstraint()
100 double minDihedralDeg, double maxDihedralDeg, in MMFFAddTorsionConstraint() argument
104 maxDihedralDeg, forceConstant); in MMFFAddTorsionConstraint()
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