RDCode: DistGeomUtils.h File Reference

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# DistGeomUtils.h File Reference

`#include "BoundsMatrix.h"`
`#include <Numerics/SymmMatrix.h>`
`#include <map>`
`#include <Geometry/point.h>`
`#include "ChiralSet.h"`

Go to the source code of this file.

## Namespaces
namespace | ForceFields
namespace | DistGeom
## Functions
double | DistGeom::pickRandomDistMat (const BoundsMatrix &mmat, RDNumeric::SymmMatrix< double > &distmat, int seed=-1)
bool | DistGeom::computeInitialCoords (const RDNumeric::SymmMatrix< double > &distmat, RDGeom::PointPtrVect &positions, bool randNegEig=false, unsigned int numZeroFail=2)
| Compute an initial embedded in 3D based on a distance matrix.
bool | DistGeom::computeRandomCoords (RDGeom::PointPtrVect &positions, double boxSize)
| places atoms randomly in a box
ForceFields::ForceField * | DistGeom::constructForceField (const BoundsMatrix &mmat, RDGeom::PointPtrVect &positions, const VECT_CHIRALSET &csets, double weightChiral=1.0, double weightFourthDim=0.1, std::map< std::pair< int, int >, double > *extraWeights=0, double basinSizeTol=5.0)
| Setup the error function for violation of distance bounds as a forcefield.