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//
// Copyright (c) 2014-2024, Novartis Institutes for BioMedical Research and
// other RDKit contributors
//
// @@ 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 "UniformRealValueGrid3D.h"
#include <GraphMol/GraphMol.h>
#include <Geometry/point.h>
#include <RDGeneral/Invariant.h>
#include <RDGeneral/utils.h>
#include <RDGeneral/RDLog.h>
#include <RDGeneral/types.h>
#include <algorithm>
#include <iostream>
#include <sstream>
#include <fstream>
#include <ios>
#include <stdlib.h>
using namespace RDGeom;
using namespace RDKit;
void test1UniformRealValueGrid3D() {
RDGeom::UniformRealValueGrid3D 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, "");
RDGeom::UniformRealValueGrid3D 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() == 0, "");
TEST_ASSERT(grd.compareVectors(grd2));
TEST_ASSERT(grd.compareParams(grd2));
grd.setVal(1, 1.0);
TEST_ASSERT(!grd.compareVectors(grd2));
TEST_ASSERT(grd.compareParams(grd2))
// 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 test2UniformRealValueGrid3DPickling() {
RDGeom::UniformRealValueGrid3D grd(5.0, 5.0, 5.0, 0.1);
grd.setVal(50, 2.3);
const std::string pkl = grd.toString();
RDGeom::UniformRealValueGrid3D grd2(pkl);
TEST_ASSERT(grd.compareVectors(grd2));
TEST_ASSERT(grd.compareParams(grd2));
}
void test3UniformRealValueGrid3DIndexing() {
RDGeom::UniformRealValueGrid3D grd(5.0, 5.0, 5.0, 0.1);
{
unsigned int xi = 3, yi = 3, zi = 3;
unsigned int idx = grd.getGridIndex(xi, yi, zi);
unsigned int nxi, nyi, nzi;
grd.getGridIndices(idx, nxi, nyi, nzi);
TEST_ASSERT(nxi == xi);
TEST_ASSERT(nyi == yi);
TEST_ASSERT(nzi == zi);
}
{
unsigned int xi = 3, yi = 3, zi = 5;
unsigned int idx = grd.getGridIndex(xi, yi, zi);
unsigned int nxi, nyi, nzi;
grd.getGridIndices(idx, nxi, nyi, nzi);
TEST_ASSERT(nxi == xi);
TEST_ASSERT(nyi == yi);
TEST_ASSERT(nzi == zi);
}
{
unsigned int xi = 3, yi = 6, zi = 3;
unsigned int idx = grd.getGridIndex(xi, yi, zi);
unsigned int nxi, nyi, nzi;
grd.getGridIndices(idx, nxi, nyi, nzi);
TEST_ASSERT(nxi == xi);
TEST_ASSERT(nyi == yi);
TEST_ASSERT(nzi == zi);
}
{
unsigned int xi = 0, yi = 0, zi = 0;
unsigned int idx = grd.getGridIndex(xi, yi, zi);
unsigned int nxi, nyi, nzi;
grd.getGridIndices(idx, nxi, nyi, nzi);
TEST_ASSERT(nxi == xi);
TEST_ASSERT(nyi == yi);
TEST_ASSERT(nzi == zi);
}
{
unsigned int xi = 8, yi = 2, zi = 1;
unsigned int idx = grd.getGridIndex(xi, yi, zi);
unsigned int nxi, nyi, nzi;
grd.getGridIndices(idx, nxi, nyi, nzi);
TEST_ASSERT(nxi == xi);
TEST_ASSERT(nyi == yi);
TEST_ASSERT(nzi == zi);
}
RDGeom::Point3D pt = grd.getOffset();
grd.setVal(pt, 2.3);
unsigned int id = grd.getGridPointIndex(pt);
TEST_ASSERT(RDKit::feq(grd.getVal(pt), 2.3));
TEST_ASSERT(id == 0);
TEST_ASSERT(RDKit::feq(grd.getVal(id), 2.3));
RDGeom::Point3D pt2 = grd.getGridPointLoc(id);
TEST_ASSERT(RDKit::feq(pt.x, pt2.x));
TEST_ASSERT(RDKit::feq(pt.y, pt2.y));
TEST_ASSERT(RDKit::feq(pt.z, pt2.z));
}
void test4UniformRealValueGrid3DOps() {
RDGeom::UniformRealValueGrid3D grd1(5.0, 5.0, 5.0, 0.1);
RDGeom::UniformRealValueGrid3D grd2(5.0, 5.0, 5.0, 0.1);
grd1.setVal(50, 37.37);
grd2.setVal(50, 1.03);
RDGeom::UniformRealValueGrid3D grd3(grd2);
grd1 |= grd2;
TEST_ASSERT(RDKit::feq(grd1.getVal(50), 37.37));
TEST_ASSERT(RDKit::feq(grd2.getVal(50), 1.03));
grd2 = grd2 | grd1;
TEST_ASSERT(RDKit::feq(grd1.getVal(50), 37.37));
TEST_ASSERT(RDKit::feq(grd2.getVal(50), 37.37));
grd2 = grd2 & grd3;
TEST_ASSERT(RDKit::feq(grd2.getVal(50), 1.03));
TEST_ASSERT(RDKit::feq(grd3.getVal(50), 1.03));
grd3 &= grd1;
TEST_ASSERT(RDKit::feq(grd1.getVal(50), 37.37));
TEST_ASSERT(RDKit::feq(grd3.getVal(50), 1.03));
grd1 += grd2;
TEST_ASSERT(RDKit::feq(grd1.getVal(50), 38.40));
TEST_ASSERT(RDKit::feq(grd2.getVal(50), 1.03));
grd1 -= grd2;
TEST_ASSERT(RDKit::feq(grd1.getVal(50), 37.37));
TEST_ASSERT(RDKit::feq(grd2.getVal(50), 1.03));
grd2 = grd2 - grd1;
TEST_ASSERT(RDKit::feq(grd1.getVal(50), 37.37));
TEST_ASSERT(RDKit::feq(grd2.getVal(50), -36.34));
}
int main() {
std::cout << "***********************************************************\n";
std::cout << "Testing RealValueGrid3D\n";
std::cout << "\t---------------------------------\n";
std::cout << "\t test1UniformRealValueGrid3D \n\n";
test1UniformRealValueGrid3D();
std::cout << "\t---------------------------------\n";
std::cout << "\t test2UniformRealValueGrid3DPickling \n\n";
test2UniformRealValueGrid3DPickling();
std::cout << "\t---------------------------------\n";
std::cout << "\t test3UniformRealValueGrid3DIndexing \n\n";
test3UniformRealValueGrid3DIndexing();
std::cout << "\t---------------------------------\n";
std::cout << "\t test4UniformRealValueGrid3DOps \n\n";
test4UniformRealValueGrid3DOps();
return 0;
}
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