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AddDistanceConstraint(...)
AddDistanceConstraint( (ForceField)self, (int)idx1, (int)idx2, (float)minLen, (float)maxLen, (float)forceConstant) -> None :
Adds a distance constraint to the UFF force field (deprecated, use UFFAddDistanceConstraint instead). |
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AddExtraPoint(...)
AddExtraPoint( (ForceField)self, (float)x, (float)y, (float)z [, (bool)fixed=True]) -> int :
Adds an extra point, this can be useful for adding constraints. |
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AddFixedPoint(...)
AddFixedPoint( (ForceField)self, (int)idx) -> None :
Adds a fixed point to the force field. |
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CalcEnergy(...)
CalcEnergy( (ForceField)arg1) -> float :
Returns the energy (in kcal/mol) of the current arrangement |
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GetExtraPointPos(...)
GetExtraPointPos( (ForceField)self, (int)idx) -> object :
returns the location of an extra point as a tuple |
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Initialize(...)
Initialize( (ForceField)arg1) -> None :
initializes the force field (call this before minimizing) |
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MMFFAddAngleConstraint(...)
MMFFAddAngleConstraint( (ForceField)self, (int)idx1, (int)idx2, (int)idx3, (bool)relative, (float)minAngleDeg, (float)maxAngleDeg, (float)forceConstant) -> None :
Adds an angle constraint to the MMFF force field; if relative == True, then minAngleDeg and maxAngleDeg are intended as relative to the current angle. |
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MMFFAddDistanceConstraint(...)
MMFFAddDistanceConstraint( (ForceField)self, (int)idx1, (int)idx2, (bool)relative, (float)minLen, (float)maxLen, (float)forceConstant) -> None :
Adds a distance constraint to the MMFF force field; if relative == True, then minLen and maxLen are intended as relative to the current distance. |
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MMFFAddPositionConstraint(...)
MMFFAddPositionConstraint( (ForceField)self, (int)idx, (float)maxDispl, (float)forceConstant) -> None :
Adds a position constraint to the MMFF force field. |
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MMFFAddTorsionConstraint(...)
MMFFAddTorsionConstraint( (ForceField)self, (int)idx1, (int)idx2, (int)idx3, (int)idx4, (bool)relative, (float)minDihedralDeg, (float)maxDihedralDeg, (float)forceConstant) -> None :
Adds a dihedral angle constraint to the MMFF force field; if relative == True, then minDihedralDeg and maxDihedralDeg are intended as relative to the current dihedral angle. |
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Minimize(...)
Minimize( (ForceField)arg1 [, (int)maxIts=200 [, (float)forceTol=0.0001 [, (float)energyTol=1e-06]]]) -> int :
Runs some minimization iterations. |
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UFFAddAngleConstraint(...)
UFFAddAngleConstraint( (ForceField)self, (int)idx1, (int)idx2, (int)idx3, (bool)relative, (float)minAngleDeg, (float)maxAngleDeg, (float)forceConstant) -> None :
Adds an angle constraint to the UFF force field; if relative == True, then minAngleDeg and maxAngleDeg are intended as relative to the current angle. |
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UFFAddDistanceConstraint(...)
UFFAddDistanceConstraint( (ForceField)self, (int)idx1, (int)idx2, (bool)relative, (float)minLen, (float)maxLen, (float)forceConstant) -> None :
Adds a distance constraint to the UFF force field; if relative == True, then minLen and maxLen are intended as relative to the current distance. |
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UFFAddPositionConstraint(...)
UFFAddPositionConstraint( (ForceField)self, (int)idx, (float)maxDispl, (float)forceConstant) -> None :
Adds a position constraint to the UFF force field. |
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UFFAddTorsionConstraint(...)
UFFAddTorsionConstraint( (ForceField)self, (int)idx1, (int)idx2, (int)idx3, (int)idx4, (bool)relative, (float)minDihedralDeg, (float)maxDihedralDeg, (float)forceConstant) -> None :
Adds a dihedral angle constraint to the UFF force field; if relative == True, then minDihedralDeg and maxDihedralDeg are intended as relative to the current dihedral angle. |
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Inherited from unreachable.instance :
__new__
Inherited from object :
__delattr__ ,
__format__ ,
__getattribute__ ,
__hash__ ,
__reduce_ex__ ,
__repr__ ,
__setattr__ ,
__sizeof__ ,
__str__ ,
__subclasshook__
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