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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
44 lines
1.1 KiB
C++
44 lines
1.1 KiB
C++
//
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// Copyright (C) 2018 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 <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 EHTResults {
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unsigned int numAtoms;
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unsigned int numOrbitals;
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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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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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bool runMol(const ROMol &mol, EHTResults &results, int confId = -1);
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} // namespace EHTTools
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} // namespace RDKit
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#endif
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