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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
51 lines
1.4 KiB
C++
51 lines
1.4 KiB
C++
//
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// Copyright (C) 2018-2020 by Greg Landrum
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//
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#ifndef EHTTOOLS_H_20181226
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#define EHTTOOLS_H_20181226
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/*! \file
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\brief Contains an interface to the YaEHMOP extended Hueckel program.
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\b Note: This interface is experimental and may change from version to
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version.
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*/
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#include <RDGeneral/export.h>
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#include <string>
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#include <memory>
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namespace RDKit {
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class ROMol;
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namespace EHTTools {
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struct RDKIT_EHTLIB_EXPORT EHTResults {
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unsigned int numAtoms;
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unsigned int numOrbitals;
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unsigned int numElectrons;
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std::unique_ptr<double[]> overlapMatrix;
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std::unique_ptr<double[]> hamiltonianMatrix;
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std::unique_ptr<double[]> overlapPopulationMatrix;
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std::unique_ptr<double[]> reducedOverlapPopulationMatrix;
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std::unique_ptr<double[]> chargeMatrix;
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std::unique_ptr<double[]> reducedChargeMatrix;
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std::unique_ptr<double[]> atomicCharges;
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std::unique_ptr<double[]> orbitalEnergies;
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double fermiEnergy;
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double totalEnergy;
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EHTResults() = default;
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EHTResults(const EHTResults &) = delete;
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EHTResults &operator=(const EHTResults &) = delete;
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};
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//! Runs an extended Hueckel calculation for a molecule
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//! The results are returned in the EHTResults structure
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RDKIT_EHTLIB_EXPORT bool runMol(
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const ROMol &mol, EHTResults &results, int confId = -1,
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bool preserveHamiltonianAndOverlapMatrices = false);
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} // namespace EHTTools
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} // namespace RDKit
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#endif
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