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* Condense MMFF electrostatics and contrib instances. Previously, a separate contrib had been added for each common term. Each of these required a separate allocation, and a separate dynamic dispatch on call. This change moves to an SOA style, making data access contiguous and drastically reducing the number of calls. * Make suggested copyright fixes and svn artifact removals
55 lines
1.9 KiB
C++
55 lines
1.9 KiB
C++
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//
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// Copyright (C) 2024-2025 Niels Maeder and other RDKit contributors
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <cmath>
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#include <RDGeneral/test.h>
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#include <catch2/catch_all.hpp>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <ForceField/MMFF/Params.h>
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#include <ForceField/MMFF/BondStretch.h>
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#include "FFConvenience.h"
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using namespace RDKit;
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TEST_CASE("Test empty force field") {
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auto mol =
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"CCCO |(-1.28533,-0.0567758,0.434662;-0.175447,0.695786,-0.299881;0.918409,-0.342619,-0.555572;1.30936,-0.801512,0.71705)|"_smiles;
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REQUIRE(mol);
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SECTION("basics") {
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auto forceField = ForceFieldsHelper::createEmptyForceFieldForMol(*mol);
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REQUIRE(forceField);
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forceField->initialize();
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CHECK(forceField->minimize() == 0);
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CHECK(forceField->calcEnergy() == 0.0);
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REQUIRE(forceField->numPoints() == mol->getNumAtoms());
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REQUIRE(forceField->positions().size() == mol->getNumAtoms());
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auto dist = forceField->distance(0, 1);
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auto pos1 = mol->getConformer().getAtomPos(0);
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auto pos2 = mol->getConformer().getAtomPos(1);
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CHECK(dist == (pos2 - pos1).length());
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}
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SECTION("add contrib and minimize") {
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auto forceField = ForceFieldsHelper::createEmptyForceFieldForMol(*mol);
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forceField->initialize();
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auto params = ForceFields::MMFF::MMFFBond{6.0, 100.0};
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auto *contrib = new ForceFields::MMFF::BondStretchContrib(forceField.get());
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contrib->addTerm(0, 1, ¶ms);
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forceField->contribs().push_back(ForceFields::ContribPtr(contrib));
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CHECK(forceField->minimize() == 0);
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CHECK(std::round(forceField->distance(0, 1)) == 100);
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auto pos1 = mol->getConformer().getAtomPos(0);
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auto pos2 = mol->getConformer().getAtomPos(1);
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auto dist = (pos2 - pos1).length();
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CHECK(std::round(dist) == 100);
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}
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}
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