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//
// Copyright (C) 2018 Greg Landrum
//
#include <catch2/catch_all.hpp>
#include <GraphMol/RDKitBase.h>
#include "EHTTools.h"
#include <GraphMol/FileParsers/FileParsers.h>
using namespace RDKit;
#if 1
TEST_CASE("methanol", "[basics]") {
std::string pathName = getenv("RDBASE");
pathName += "/External/YAeHMOP/test_data/";
bool sanitize = true;
bool removeHs = false;
std::unique_ptr<RWMol> mol(
MolFileToMol(pathName + "methanol.mol", sanitize, removeHs));
REQUIRE(mol);
REQUIRE(mol->getNumAtoms() == 6);
EHTTools::EHTResults res;
REQUIRE(EHTTools::runMol(*mol, res));
}
#endif
#if 1
TEST_CASE("benzene", "[basics]") {
std::string pathName = getenv("RDBASE");
pathName += "/External/YAeHMOP/test_data/";
bool sanitize = true;
bool removeHs = false;
std::unique_ptr<RWMol> mol(
MolFileToMol(pathName + "benzene.mol", sanitize, removeHs));
REQUIRE(mol);
REQUIRE(mol->getNumAtoms() == 12);
EHTTools::EHTResults res;
int confId = -1;
bool preserveMatrices = true;
REQUIRE(EHTTools::runMol(*mol, res, confId, preserveMatrices));
CHECK(res.numElectrons == 30);
CHECK(res.numOrbitals == 30);
CHECK(res.numAtoms == 12);
for (unsigned int i = 0; i < 6; ++i) {
CHECK(res.atomicCharges[i] == Catch::Approx(-0.026).margin(0.001));
}
for (unsigned int i = 6; i < 12; ++i) {
CHECK(res.atomicCharges[i] == Catch::Approx(0.026).margin(0.001));
}
for (unsigned int i = 0; i < 6; ++i) {
CHECK(res.reducedChargeMatrix[i * res.numOrbitals] ==
Catch::Approx(0.1615).margin(0.001));
CHECK(res.reducedChargeMatrix[i * res.numOrbitals + 6] ==
Catch::Approx(0.1066).margin(0.001));
CHECK(res.reducedChargeMatrix[i * res.numOrbitals + 9] ==
Catch::Approx(0.1667).margin(0.001));
}
for (unsigned int i = 6; i < 12; ++i) {
CHECK(res.reducedChargeMatrix[i * res.numOrbitals] ==
Catch::Approx(0.0052).margin(0.001));
CHECK(res.reducedChargeMatrix[i * res.numOrbitals + 6] ==
Catch::Approx(0.0600).margin(0.001));
CHECK(res.reducedChargeMatrix[i * res.numOrbitals + 9] ==
Catch::Approx(0.0000).margin(0.001));
}
CHECK(res.orbitalEnergies[0] == Catch::Approx(-29.6302).margin(0.001));
CHECK(res.orbitalEnergies[14] == Catch::Approx(-12.804).margin(0.001));
CHECK(res.orbitalEnergies[29] == Catch::Approx(67.0404).margin(0.001));
CHECK(res.totalEnergy == Catch::Approx(-535.026).margin(0.001));
CHECK(res.fermiEnergy == Catch::Approx(-12.804).margin(0.001));
CHECK(res.hamiltonianMatrix[0 * res.numOrbitals + 0] ==
Catch::Approx(-21.4000).margin(0.001));
CHECK(res.hamiltonianMatrix[0 * res.numOrbitals + 4] ==
Catch::Approx(-15.3224).margin(0.001));
CHECK(res.hamiltonianMatrix[4 * res.numOrbitals + 0] ==
Catch::Approx(0.0000).margin(0.001));
CHECK(res.overlapMatrix[0 * res.numOrbitals + 0] ==
Catch::Approx(1.0000).margin(0.001));
CHECK(res.overlapMatrix[0 * res.numOrbitals + 4] ==
Catch::Approx(0.4091).margin(0.001));
CHECK(res.overlapMatrix[4 * res.numOrbitals + 0] ==
Catch::Approx(0.0000).margin(0.001));
}
#endif
#if 1
TEST_CASE("phenol", "[basics]") {
std::string pathName = getenv("RDBASE");
pathName += "/External/YAeHMOP/test_data/";
bool sanitize = true;
bool removeHs = false;
std::unique_ptr<RWMol> mol(
MolFileToMol(pathName + "phenol.mol", sanitize, removeHs));
REQUIRE(mol);
REQUIRE(mol->getNumAtoms() == 13);
EHTTools::EHTResults res;
REQUIRE(EHTTools::runMol(*mol, res));
}
#endif
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