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RDKit
Open-source cheminformatics and machine learning.
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#include <ChiralViolationContrib.h>
Public Member Functions | |
ChiralViolationContrib () | |
ChiralViolationContrib (ForceFields::ForceField *owner, const ChiralSet *cset, double weight=1.0) | |
Constructor. More... | |
double | getEnergy (double *pos) const |
return the contribution of this contrib to the energy of a given state More... | |
void | getGrad (double *pos, double *grad) const |
calculate the contribution of this contrib to the gradient at a given More... | |
virtual ChiralViolationContrib * | copy () const |
return a copy More... | |
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ForceFieldContrib () | |
ForceFieldContrib (ForceFields::ForceField *owner) | |
virtual | ~ForceFieldContrib () |
Static Public Member Functions | |
static double | calcChiralVolume (unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, const double *pos, unsigned int dim) |
static double | calcChiralVolume (unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, const RDGeom::PointPtrVect &pts) |
Additional Inherited Members | |
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ForceField * | dp_forceField |
our owning ForceField More... | |
A term to capture the violation of chirality at an atom center
Definition at line 16 of file ChiralViolationContrib.h.
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inline |
Definition at line 19 of file ChiralViolationContrib.h.
DistGeom::ChiralViolationContrib::ChiralViolationContrib | ( | ForceFields::ForceField * | owner, |
const ChiralSet * | cset, | ||
double | weight = 1.0 |
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Constructor.
owner | pointer to the owning forcefield |
cset | a chiral set containing the four chiral atom ids (in sequence) and the upper and lower limits on the signed chiral volume |
weight | (optional) the weight to be used for this contrib |
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inlinestatic |
Definition at line 50 of file ChiralViolationContrib.h.
References RDGeom::Point3D::crossProduct(), and RDGeom::Point3D::dotProduct().
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inlinestatic |
Definition at line 72 of file ChiralViolationContrib.h.
References RDGeom::Point3D::crossProduct(), and RDGeom::Point3D::dotProduct().
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inlinevirtual |
return a copy
Implements ForceFields::ForceFieldContrib.
Definition at line 46 of file ChiralViolationContrib.h.
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virtual |
return the contribution of this contrib to the energy of a given state
Implements ForceFields::ForceFieldContrib.
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virtual |
calculate the contribution of this contrib to the gradient at a given
Implements ForceFields::ForceFieldContrib.