| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/ForceField/Wrap/ |
| H A D | ForceField.cpp | 32 double maxLen, double forceConstant) { in ForceFieldAddDistanceConstraint()
45 double maxLen, double forceConstant) { in UFFAddDistanceConstraint()
54 double forceConstant) { in UFFAddAngleConstraint()
65 double forceConstant) { in UFFAddTorsionConstraint()
73 double maxDispl, double forceConstant) { in UFFAddPositionConstraint()
81 double maxLen, double forceConstant) { in MMFFAddDistanceConstraint()
90 double forceConstant) { in MMFFAddAngleConstraint()
101 double forceConstant) { in MMFFAddTorsionConstraint()
109 double maxDispl, double forceConstant) { in MMFFAddPositionConstraint()
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| /dports/science/gromacs/gromacs-2021.4/api/nblib/listed_forces/ |
| H A D | bondtypes.h | 88 [[nodiscard]] const ForceConstant& forceConstant() const { return forceConstant_; } in forceConstant() function
200 [[nodiscard]] const ForceConstant& forceConstant() const { return forceConstant_; } in forceConstant() function
265 [[nodiscard]] const ForceConstant& forceConstant() const { return forceConstant_; } in forceConstant() function
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| /dports/biology/protomol/protomol/framework/topology/ |
| H A D | Torsion.h | 44 std::vector< Real > forceConstant; ///< The force constant ($k$ value) for this interaction. variable
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| H A D | Angle.h | 38 Real forceConstant; variable
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| /dports/biology/protomol/protomol/framework/base/ |
| H A D | iSGPAR.h | 42 std::vector<Real> forceConstant; member
74 std::vector<Real> forceConstant; member
121 std::vector< std::vector<Real> > forceConstant; member
158 std::vector<Real> forceConstant; member
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| H A D | PAR.h | 36 Real forceConstant; ///< force constant member
60 Real forceConstant; ///< force constant member
98 std::vector< Real > forceConstant; ///< force constant member
121 Real forceConstant; ///< force constant member
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| /dports/java/jgraph/jgraph-java-5.13.0.4/src/com/jgraph/layout/organic/ |
| H A D | JGraphFastOrganicLayout.java | 52 protected double forceConstant = 50; field in JGraphFastOrganicLayout
406 public void setForceConstant(double forceConstant) { in setForceConstant()
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| /dports/biology/protomol/protomol/applications/iSGProtomol-app/forces/ |
| H A D | iSGAngleSystemForce.h | 100 Real forceConstant = currentAngle.forceConstant; in calcAngle() local
211 Real restAngle, forceConstant, ureyBradleyConstant, ureyBradleyRestLength; in calcAngleEnergy() local
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| /dports/biology/protomol/protomol/framework/forces/ |
| H A D | AngleSystemForce.h | 102 Real forceConstant = currentAngle.forceConstant; in calcAngle() local
185 Real restAngle, forceConstant, ureyBradleyConstant, ureyBradleyRestLength; in calcAngleEnergy() local
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| /dports/biology/protomol/protomol/framework/integrators/ |
| H A D | LangevinImpulseIntegrator.cpp | 60 const Real forceConstant = 2*Constant::BOLTZMANN*myLangevinTemperature*myGamma; in fluctuationLI() local
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| H A D | BBKIntegrator.cpp | 66 Real forceConstant =(2*Constant::BOLTZMANN*myLangevinTemperature*myGamma)/dt; in addRandomForceToMyForce() local
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| /dports/science/gabedit/GabeditSrc251_300720/src/MolecularMechanics/ |
| H A D | MolecularMechanics.h | 47 gdouble forceConstant; member
54 gdouble forceConstant; member
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| H A D | MolecularMechanics.c | 223 gdouble* forceConstant,gdouble* equilibriumDistance) in getStretchParameters()
253 gdouble* forceConstant, gdouble* equilibriumAngle) in getBendParameters()
380 gdouble* forceConstant, gdouble* equilibriumAngle, gdouble* terms in getImproperTorsionParameters()
704 gdouble forceConstant, equilibriumDistance; in setStretchParameters() local
786 gdouble forceConstant, equilibriumAngle; in setBendParameters() local
927 gdouble forceConstant, equilibriumAngle, terms; in setImproperTorionParameters() local
1414 gdouble rijx, rijy, rijz, forceConstant, equilibriumDistance, term; in calculateGradientBondAmber() local
2197 gdouble rijx, rijy, rijz, forceConstant, equilibriumDistance, term; in calculateEnergyBondAmber() local
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/ForceField/UFF/ |
| H A D | testUFFForceField.cpp | 83 double restLen, forceConstant; in testUFF1() local
258 double restLen, forceConstant; in testUFF3() local
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdtypes/ |
| H A D | awh_params.h | 120 double forceConstant; /**< The force constant in kJ/mol/nm^2, kJ/mol/rad^2 */ member
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| /dports/java/jgraphx/jgraphx-4.2.2/src/com/mxgraph/layout/ |
| H A D | mxFastOrganicLayout.java | 43 protected double forceConstant = 50; field in mxFastOrganicLayout
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| /dports/science/gabedit/GabeditSrc251_300720/utils/MolecularMechanics/ |
| H A D | createmmfile.c | 30 gdouble forceConstant; member
38 gdouble forceConstant; member
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| /dports/science/rdkit/rdkit-Release_2021_03_5/rdkit/Chem/Pharm3D/ |
| H A D | EmbedLib.py | 475 def OptimizeMol(mol, bm, atomMatches=None, excludedVolumes=None, forceConstant=1200.0, maxPasses=5, argument
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