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fcdf086ee5
* add reference input/output files for yaehmop * orbital energies, overlap matrix, and hamiltonian on the C++ side * add the python wrappers for the new functions
102 lines
3.4 KiB
C++
102 lines
3.4 KiB
C++
//
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// Copyright (C) 2018 Greg Landrum
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//
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#define CATCH_CONFIG_MAIN // This tells Catch to provide a main() - only do
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// this in one cpp file per test
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#include "catch.hpp"
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#include <GraphMol/RDKitBase.h>
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#include "EHTTools.h"
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#include <GraphMol/FileParsers/FileParsers.h>
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using namespace RDKit;
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#if 1
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TEST_CASE("methanol", "[basics]") {
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std::string pathName = getenv("RDBASE");
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pathName += "/External/YAeHMOP/test_data/";
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bool sanitize = true;
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bool removeHs = false;
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std::unique_ptr<RWMol> mol(
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MolFileToMol(pathName + "methanol.mol", sanitize, removeHs));
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REQUIRE(mol);
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REQUIRE(mol->getNumAtoms() == 6);
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EHTTools::EHTResults res;
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REQUIRE(EHTTools::runMol(*mol, res));
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}
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#endif
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#if 1
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TEST_CASE("benzene", "[basics]") {
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std::string pathName = getenv("RDBASE");
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pathName += "/External/YAeHMOP/test_data/";
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bool sanitize = true;
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bool removeHs = false;
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std::unique_ptr<RWMol> mol(
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MolFileToMol(pathName + "benzene.mol", sanitize, removeHs));
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REQUIRE(mol);
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REQUIRE(mol->getNumAtoms() == 12);
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EHTTools::EHTResults res;
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int confId = -1;
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bool preserveMatrices = true;
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REQUIRE(EHTTools::runMol(*mol, res, confId, preserveMatrices));
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CHECK(res.numElectrons == 30);
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CHECK(res.numOrbitals == 30);
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CHECK(res.numAtoms == 12);
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for (unsigned int i = 0; i < 6; ++i) {
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CHECK(res.atomicCharges[i] == Approx(-0.026).margin(0.001));
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}
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for (unsigned int i = 6; i < 12; ++i) {
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CHECK(res.atomicCharges[i] == Approx(0.026).margin(0.001));
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}
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for (unsigned int i = 0; i < 6; ++i) {
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CHECK(res.reducedChargeMatrix[i * res.numOrbitals] ==
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Approx(0.1615).margin(0.001));
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CHECK(res.reducedChargeMatrix[i * res.numOrbitals + 6] ==
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Approx(0.1066).margin(0.001));
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CHECK(res.reducedChargeMatrix[i * res.numOrbitals + 9] ==
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Approx(0.1667).margin(0.001));
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}
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for (unsigned int i = 6; i < 12; ++i) {
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CHECK(res.reducedChargeMatrix[i * res.numOrbitals] ==
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Approx(0.0052).margin(0.001));
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CHECK(res.reducedChargeMatrix[i * res.numOrbitals + 6] ==
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Approx(0.0600).margin(0.001));
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CHECK(res.reducedChargeMatrix[i * res.numOrbitals + 9] ==
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Approx(0.0000).margin(0.001));
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}
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CHECK(res.orbitalEnergies[0] == Approx(-29.6302).margin(0.001));
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CHECK(res.orbitalEnergies[14] == Approx(-12.804).margin(0.001));
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CHECK(res.orbitalEnergies[29] == Approx(67.0404).margin(0.001));
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CHECK(res.totalEnergy == Approx(-535.026).margin(0.001));
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CHECK(res.fermiEnergy == Approx(-12.804).margin(0.001));
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CHECK(res.hamiltonianMatrix[0 * res.numOrbitals + 0] ==
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Approx(-21.4000).margin(0.001));
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CHECK(res.hamiltonianMatrix[0 * res.numOrbitals + 4] ==
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Approx(-15.3224).margin(0.001));
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CHECK(res.hamiltonianMatrix[4 * res.numOrbitals + 0] ==
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Approx(0.0000).margin(0.001));
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CHECK(res.overlapMatrix[0 * res.numOrbitals + 0] ==
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Approx(1.0000).margin(0.001));
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CHECK(res.overlapMatrix[0 * res.numOrbitals + 4] ==
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Approx(0.4091).margin(0.001));
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CHECK(res.overlapMatrix[4 * res.numOrbitals + 0] ==
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Approx(0.0000).margin(0.001));
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}
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#endif
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#if 1
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TEST_CASE("phenol", "[basics]") {
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std::string pathName = getenv("RDBASE");
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pathName += "/External/YAeHMOP/test_data/";
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bool sanitize = true;
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bool removeHs = false;
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std::unique_ptr<RWMol> mol(
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MolFileToMol(pathName + "phenol.mol", sanitize, removeHs));
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REQUIRE(mol);
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REQUIRE(mol->getNumAtoms() == 13);
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EHTTools::EHTResults res;
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REQUIRE(EHTTools::runMol(*mol, res));
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}
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#endif |