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1743ced5a5
* trying to add shape tversky * alpha and beta no defaults, added more tverskyIndex tests to testGrid * corrections to GridUtils.h and ShapeUtils.cpp * corrections to GridUtils.h
59 lines
1.7 KiB
C++
59 lines
1.7 KiB
C++
//
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// Copyright (C) 2003-2007 Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#ifndef _GRIDUTILS_H_20050126
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#define _GRIDUTILS_H_20050126
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#include <vector>
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namespace RDGeom {
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class UniformGrid3D;
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class Point3D;
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//! calculate the tversky index between the shapes encoded on two grids
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/*!
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tversky(S1,S2) = | S1&S2 | / ( alpha * ( | S1 | - | S1&S2 | ) + beta * ( | S2 | - | S1&S2 | ) + | S1&S2 | )
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*/
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template <class GRIDTYPE>
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double tverskyIndex(const GRIDTYPE &grid1, const GRIDTYPE &grid2, double alpha, double beta);
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//! calculate the tanimoto distance between the shapes encoded on two grids
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/*!
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tanimoto(S1,S2) = 1 - ( | S1&S2 | / | S1|S2 | )
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*/
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template <class GRIDTYPE>
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double tanimotoDistance(const GRIDTYPE &grid1, const GRIDTYPE &grid2);
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//! calculate the protrude distance between the shapes encoded on two grids
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/*!
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protrude(S1,S2) = ( | S1|S2 | - | S1&S2 | ) / | S1 |
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*/
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template <class GRIDTYPE>
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double protrudeDistance(const GRIDTYPE &grid1, const GRIDTYPE &grid2);
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//! calculate the grid centroid within a window of a point
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Point3D computeGridCentroid(const UniformGrid3D &grid, const Point3D &pt,
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double windowRadius, double &weightSum);
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//! find terminal points of a shape encoded on a grid
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//! this is part of the subshape implementation
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std::vector<Point3D> findGridTerminalPoints(const UniformGrid3D &grid,
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double windowRadius,
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double inclusionFraction);
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}
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#endif
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