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// $Id: testGrid.cpp 1528 2010-09-26 17:04:37Z glandrum $
//
// Copyright (C) 2005-2008 Greg Landrum and Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include "UniformGrid3D.h"
#include <DataStructs/DiscreteValueVect.h>
#include "point.h"
#include <RDGeneral/Invariant.h>
#include <RDGeneral/utils.h>
#include "GridUtils.h"
#include <iostream>
#include <sstream>
#include <fstream>
#include <ios>
#include <stdlib.h>
using namespace RDGeom;
using namespace RDKit;
void testUniformGrid1() {
UniformGrid3D grd(6.0, 5.0, 4.0);
CHECK_INVARIANT(grd.getSize() == 960, "");
CHECK_INVARIANT(RDKit::feq(grd.getSpacing(), .5), "");
CHECK_INVARIANT(grd.getNumX()==12, "");
CHECK_INVARIANT(grd.getNumY()==10, "");
CHECK_INVARIANT(grd.getNumZ()==8, "");
grd.setSphereOccupancy(Point3D(0.0, 0.0, 0.0), 1.5, 0.25);
CHECK_INVARIANT(grd.getOccupancyVect()->getTotalVal() == 523, "" );
//writeGridToFile(grd, "junk.grd");
UniformGrid3D grd2(grd);
CHECK_INVARIANT(grd2.getSize() == 960, "");
CHECK_INVARIANT(RDKit::feq(grd2.getSpacing(), .5), "");
CHECK_INVARIANT(grd2.getNumX()==12, "");
CHECK_INVARIANT(grd2.getNumY()==10, "");
CHECK_INVARIANT(grd2.getNumZ()==8, "");
CHECK_INVARIANT(grd2.getOccupancyVect()->getTotalVal() == 523, "" );
// make sure the data are actually decoupled:
grd.setSphereOccupancy(Point3D(1.0, 1.0, 0.0), 1.5, 0.25);
CHECK_INVARIANT(grd.getOccupancyVect()->getTotalVal()>523, "" );
CHECK_INVARIANT(grd2.getOccupancyVect()->getTotalVal() == 523, "" );
}
void testUniformGrid2() {
// test distance metrics:
UniformGrid3D grd(10.0, 10.0, 10.0);
grd.setSphereOccupancy(Point3D(-2.0, -2.0, 0.0), 1.5, 0.25);
grd.setSphereOccupancy(Point3D(-2.0, 2.0, 0.0), 1.5, 0.25);
grd.setSphereOccupancy(Point3D(2.0, -2.0, 0.0), 1.5, 0.25);
grd.setSphereOccupancy(Point3D(2.0, 2.0, 0.0), 1.5, 0.25);
writeGridToFile(grd, "junk.grd");
#if 1
std::ofstream outS;
outS.open("junk.bin",std::ios_base::binary);
std::string pkl=grd.toString();
unsigned int sz=pkl.size();
outS<<sz;
outS<<pkl;
outS.close();
#endif
double dist = tanimotoDistance(grd, grd);
CHECK_INVARIANT(RDKit::feq(dist, 0.0), "");
UniformGrid3D grd2(10.0, 10.0, 10.0);
grd2.setSphereOccupancy(Point3D(-2.0, -2.0, 0.0), 1.5, 0.25);
grd2.setSphereOccupancy(Point3D(-2.0, 2.0, 0.0), 1.5, 0.25);
grd2.setSphereOccupancy(Point3D(2.0, -2.0, 0.0), 1.5, 0.25);
dist = tanimotoDistance(grd, grd2);
CHECK_INVARIANT(RDKit::feq(dist, 0.25), "");
dist = protrudeDistance(grd, grd2);
CHECK_INVARIANT(RDKit::feq(dist, 0.25), "");
dist = protrudeDistance(grd2, grd);
CHECK_INVARIANT(RDKit::feq(dist, 0.0), "");
UniformGrid3D grd3(10.0, 10.0, 10.0);
grd3.setSphereOccupancy(Point3D(-2.0, -2.0, 0.0), 1.5, 0.25);
grd3.setSphereOccupancy(Point3D(-2.0, 2.0, 0.0), 1.5, 0.25);
dist = tanimotoDistance(grd, grd3);
CHECK_INVARIANT(RDKit::feq(dist, 0.5), "");
dist = protrudeDistance(grd, grd3);
CHECK_INVARIANT(RDKit::feq(dist, 0.5), "");
dist = protrudeDistance(grd3, grd);
CHECK_INVARIANT(RDKit::feq(dist, 0.0), "");
UniformGrid3D grd4(10.0, 10.0, 10.0);
grd4.setSphereOccupancy(Point3D(2.0, 2.0, 0.0), 1.5, 0.25);
grd4.setSphereOccupancy(Point3D(2.0, -2.0, 0.0), 1.5, 0.25);
dist = tanimotoDistance(grd3, grd4);
CHECK_INVARIANT(RDKit::feq(dist, 1.0), "");
UniformGrid3D grd5(10.0, 10.0, 10.0);
grd5.setSphereOccupancy(Point3D(-2.0, -2.0, 0.0), 1.5, 0.25);
dist = tanimotoDistance(grd, grd5);
CHECK_INVARIANT(RDKit::feq(dist, 0.75), "");
dist = protrudeDistance(grd, grd5);
CHECK_INVARIANT(RDKit::feq(dist, 0.75), "");
dist = protrudeDistance(grd5, grd);
CHECK_INVARIANT(RDKit::feq(dist, 0.00), "");
}
void testUniformGridPickling() {
{
// test tanimoto distance
UniformGrid3D grd(10.0, 10.0, 10.0);
grd.setSphereOccupancy(Point3D(-2.0, -2.0, 0.0), 1.5, 0.25);
grd.setSphereOccupancy(Point3D(-2.0, 2.0, 0.0), 1.5, 0.25);
grd.setSphereOccupancy(Point3D(2.0, -2.0, 0.0), 1.5, 0.25);
grd.setSphereOccupancy(Point3D(2.0, 2.0, 0.0), 1.5, 0.25);
UniformGrid3D grd2(grd.toString());
double dist = tanimotoDistance(grd, grd2);
CHECK_INVARIANT(RDKit::feq(dist, 0.0), "");
}
{
std::string dirName = getenv("RDBASE");
dirName+="/Code/Geometry/testData/";
std::string pklName = dirName+"grid1.bin";
std::ifstream inS;
inS.open(pklName.c_str(),std::ios_base::binary);
unsigned int length;
inS >> length;
char *buff = new char[length];
unsigned int nRead=0;
while(nRead<length){
nRead+=inS.readsome(buff+nRead,length-nRead);
}
inS.close();
std::string pkl(buff,length);
delete [] buff;
UniformGrid3D grd(pkl);
UniformGrid3D grd2(10.0, 10.0, 10.0);
grd2.setSphereOccupancy(Point3D(-2.0, -2.0, 0.0), 1.5, 0.25);
grd2.setSphereOccupancy(Point3D(-2.0, 2.0, 0.0), 1.5, 0.25);
grd2.setSphereOccupancy(Point3D(2.0, -2.0, 0.0), 1.5, 0.25);
grd2.setSphereOccupancy(Point3D(2.0, 2.0, 0.0), 1.5, 0.25);
std::string pkl2=grd2.toString();
TEST_ASSERT(pkl2.length()==pkl.length());
TEST_ASSERT(pkl2==pkl);
TEST_ASSERT(grd.getSize()==grd2.getSize());
TEST_ASSERT(grd.getNumX()==grd2.getNumX());
TEST_ASSERT(grd.getNumY()==grd2.getNumY());
TEST_ASSERT(grd.getNumZ()==grd2.getNumZ());
TEST_ASSERT(grd.compareParams(grd2));
double dist = tanimotoDistance(grd, grd2);
TEST_ASSERT(RDKit::feq(dist, 0.0));
}
}
void testUniformGridOps() {
UniformGrid3D grd(10.0, 10.0, 10.0);
grd.setSphereOccupancy(Point3D(-2.0, -2.0, 0.0), 1.0, 0.25);
grd.setSphereOccupancy(Point3D(-2.0, 2.0, 0.0), 1.0, 0.25);
UniformGrid3D grd2(10.0, 10.0, 10.0);
grd2.setSphereOccupancy(Point3D(2.0, -2.0, 0.0), 1.0, 0.25);
grd2.setSphereOccupancy(Point3D(2.0, 2.0, 0.0), 1.0, 0.25);
double dist = tanimotoDistance(grd, grd2);
CHECK_INVARIANT(RDKit::feq(dist, 1.0), "");
UniformGrid3D grd3(grd);
grd3 |= grd2;
dist = tanimotoDistance(grd3, grd);
CHECK_INVARIANT(RDKit::feq(dist, 0.5), "");
dist = tanimotoDistance(grd3, grd2);
CHECK_INVARIANT(RDKit::feq(dist, 0.5), "");
UniformGrid3D grd4(10.0, 10.0, 10.0);
grd4.setSphereOccupancy(Point3D(-2.0, -2.0, 0.0), 1.0, 0.25);
grd4.setSphereOccupancy(Point3D(-2.0, 2.0, 0.0), 1.0, 0.25);
grd4.setSphereOccupancy(Point3D(2.0, -2.0, 0.0), 1.0, 0.25);
UniformGrid3D grd5(grd4);
grd5 &= grd2;
dist = tanimotoDistance(grd5, grd);
CHECK_INVARIANT(RDKit::feq(dist, 1.0), "");
dist = tanimotoDistance(grd5, grd2);
CHECK_INVARIANT(RDKit::feq(dist, 0.5), "");
}
int main() {
std::cout << "***********************************************************\n";
std::cout << "Testing Grid\n";
std::cout << "\t---------------------------------\n";
std::cout << "\t testUniformGrid1 \n\n";
testUniformGrid1();
std::cout << "\t---------------------------------\n";
std::cout << "\t testUniformGrid2 \n\n";
testUniformGrid2();
std::cout << "\t---------------------------------\n";
std::cout << "\t testUniformGridPickling \n\n";
testUniformGridPickling();
std::cout << "\t---------------------------------\n";
std::cout << "\t testGridOps \n\n";
testUniformGridOps();
return 0;
}
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