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bbee5fedb0
* Fix copyright * Address review comments Removed finite diff from RDKit headers Used explicit coordinates
30 lines
933 B
C++
30 lines
933 B
C++
//
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// Copyright (C) 2026 Greg Landrum and other RDKit contributors
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//
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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 <RDGeneral/export.h>
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#ifndef RD_FINITEDIFFERENCE_H
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#define RD_FINITEDIFFERENCE_H
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namespace ForceFields {
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class ForceField;
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/// \brief Compares analytic and central-difference gradients for a force field.
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///
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/// \param ff an initialized ForceField
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/// \param stepSize the displacement used for the central difference
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///
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/// \return the maximum absolute deviation between analytic and
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/// finite-difference gradient components
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RDKIT_FORCEFIELD_EXPORT double calcFiniteDifference(ForceField &ff,
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double stepSize = 1e-5);
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} // namespace ForceFields
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#endif
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