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https://github.com/rdkit/rdkit.git
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78 lines
2.6 KiB
C++
78 lines
2.6 KiB
C++
// $Id$
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//
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// Copyright (C) 2005-2006 Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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//
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#include "UniformGrid3D.h"
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#include <DataStructs/DiscreteValueVect.h>
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#include "point.h"
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#include <RDGeneral/Invariant.h>
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#include <RDGeneral/utils.h>
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#include "GridUtils.h"
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using namespace RDGeom;
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void testUniformGrid1() {
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UniformGrid3D grd(6.0, 5.0, 4.0);
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CHECK_INVARIANT(grd.getSize() == 960, "");
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CHECK_INVARIANT(RDKit::feq(grd.getSpacing(), .5), "");
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CHECK_INVARIANT(grd.getNumX()==12, "");
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CHECK_INVARIANT(grd.getNumY()==10, "");
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CHECK_INVARIANT(grd.getNumZ()==8, "");
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grd.setSphereOccupancy(Point3D(0.0, 0.0, 0.0), 1.5, 0.25);
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CHECK_INVARIANT(grd.getOccupancyVect()->getTotalVal() == 523, "" );
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//writeGridToFile(grd, "junk.grd");
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}
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void testUniformGrid2() {
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// test tanimoto distance
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UniformGrid3D grd(10.0, 10.0, 10.0);
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grd.setSphereOccupancy(Point3D(-2.0, -2.0, 0.0), 1.5, 0.25);
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grd.setSphereOccupancy(Point3D(-2.0, 2.0, 0.0), 1.5, 0.25);
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grd.setSphereOccupancy(Point3D(2.0, -2.0, 0.0), 1.5, 0.25);
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grd.setSphereOccupancy(Point3D(2.0, 2.0, 0.0), 1.5, 0.25);
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writeGridToFile(grd, "junk.grd");
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double dist = tanimotoDistance(grd, grd);
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CHECK_INVARIANT(RDKit::feq(dist, 0.0), "");
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UniformGrid3D grd2(10.0, 10.0, 10.0);
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grd2.setSphereOccupancy(Point3D(-2.0, -2.0, 0.0), 1.5, 0.25);
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grd2.setSphereOccupancy(Point3D(-2.0, 2.0, 0.0), 1.5, 0.25);
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grd2.setSphereOccupancy(Point3D(2.0, -2.0, 0.0), 1.5, 0.25);
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dist = tanimotoDistance(grd, grd2);
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CHECK_INVARIANT(RDKit::feq(dist, 0.25), "");
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UniformGrid3D grd3(10.0, 10.0, 10.0);
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grd3.setSphereOccupancy(Point3D(-2.0, -2.0, 0.0), 1.5, 0.25);
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grd3.setSphereOccupancy(Point3D(-2.0, 2.0, 0.0), 1.5, 0.25);
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dist = tanimotoDistance(grd, grd3);
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CHECK_INVARIANT(RDKit::feq(dist, 0.5), "");
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UniformGrid3D grd4(10.0, 10.0, 10.0);
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grd4.setSphereOccupancy(Point3D(2.0, 2.0, 0.0), 1.5, 0.25);
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grd4.setSphereOccupancy(Point3D(2.0, -2.0, 0.0), 1.5, 0.25);
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dist = tanimotoDistance(grd3, grd4);
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CHECK_INVARIANT(RDKit::feq(dist, 1.0), "");
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UniformGrid3D grd5(10.0, 10.0, 10.0, 0.5, DiscreteValueVect::FOURBITVALUE);
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grd5.setSphereOccupancy(Point3D(2.0, 2.0, 0.0), 1.5, 0.25, 3);
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}
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int main() {
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std::cout << "***********************************************************\n";
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std::cout << "Testing Grid\n";
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std::cout << "\t---------------------------------\n";
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std::cout << "\t testUniformGrid1 \n\n";
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testUniformGrid1();
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std::cout << "\t---------------------------------\n";
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std::cout << "\t testUniformGrid2 \n\n";
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testUniformGrid2();
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return 0;
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}
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