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0eb983a09d
* stub for YAeHMOP integration * switch to using catch for the test * first steps towards calling from rdkit * switch to using some smart pointers * runs, but has unpredictable seg faults. Needs valgrinding * cleanup * allow hacky linux builds too * start using unique_ptrs for memory management * don't find princ axes by default Support probably isn't compiled in. * save computed properties * additional cleanup * start working on a smarter way to get the code * start making the cmake externalproject support work * seems to work * does not work yet * this actually seems to build and work on linux * theoretically more robust * handle the parameter file * first wrapper * try to get mac builds working too * initial pass at including reduced charge and overlap population matrices * update docs * backup commit * switch to using cmake to handle the C++ spec * switch to using a results object for the eHT calculations * support fermi and total E
64 lines
1.8 KiB
C++
64 lines
1.8 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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REQUIRE(EHTTools::runMol(*mol, res));
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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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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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}
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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 |