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644296fe13
* Add RealValueVect.
* Add UniformRealValueGrid3D
* Add Molecular Interaction Fields (MIFs)
* line endings
* cherry-pick f1bc94a4c8
* format
* Adapt tests for python3.
* Adapt RealValueVector pickling for python3.
* Speed-up of MIF calculations.
* Bugfix in MIFDescriptors.cpp.
* all tests pass
* clean up some memory leaks
* update copyrights
* rename
* rename the library
* complete the rename
* lost file
* another forgotten file
* cleanup
* clang-tidy
* clang-tidy
* windows DLL builds work
* python wrapper and tests cleanup
* convert to catch2 testing
* switch RealValueVect to use std::vector
* remove obsolete friend
* - Replace explicit loops with stdlib implicit equivalents
- Replace explicit types with auto where possible
- Avoid unnecessary copy operations where possible
- Replace raw pointers with exception-safe unique_ptr
- Replace C-style #define with constexpr
- Replace C-style casts with C++ casts
- Replace C-style arrays with std::vector
- Avoid code duplication with templated operators
- Replace VdWaals class taking multiple atom type definitions and force-field name as string parameter with force-field-specific classes deriving from an abstract VdWaals class
- Replace x,y,z doubles with Point3D class where possible
- Removed unused (and untested) DistanceToClosestAtom class
- Renamed some variables and functions for better clarity
- Converted tabs to spaces
- Made the mol parameter in cube read/write functions optional for convenience
- Made the Python wrappers more pythonic (e.g., avoid C++-style passing objects as parameters which are modified in place)
- Implemented alternative Python class constructors using boost::python::make_constructor rather than with external non-class functions
- The Python wrappers taking a sequence of Point3D now take a sequence of sequences, such that the output of Conformer.GetPositions() can be passed
- Made the Python wrapper sequence parsing more robust
- Removed duplicated code from Python wrappers
* - avoid an unnecessary copy
* progress
* works
* more cleanup
* all tests pass
* changes in response to review
---------
Co-authored-by: dfhahn <dfhahn@users.noreply.github.com>
Co-authored-by: ptosco <paolo.tosco@novartis.com>
55 lines
1.6 KiB
C++
55 lines
1.6 KiB
C++
//
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// Copyright (C) 2005-2006 Rational Discovery LLC
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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 _GRID3D_H_20050124_1113
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#define _GRID3D_H_20050124_1113
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#include <exception>
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#include <string>
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#include <utility>
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namespace RDKit {
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class DiscreteValueVect;
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}
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namespace RDGeom {
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class Point3D;
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class RDKIT_RDGEOMETRYLIB_EXPORT GridException : public std::exception {
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public:
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//! construct with an error message
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GridException(const char *msg) : _msg(msg) {}
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//! construct with an error message
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GridException(std::string msg) : _msg(std::move(msg)) {}
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//! get the error message
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const char *what() const noexcept override { return _msg.c_str(); }
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~GridException() noexcept override = default;
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private:
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std::string _msg;
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};
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//! Virtual base class for a grid object
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template <typename VectorType, typename ValueType1, typename ValueType2>
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class RDKIT_RDGEOMETRYLIB_EXPORT Grid3D {
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public:
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virtual ~Grid3D(){};
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virtual int getGridPointIndex(const Point3D &point) const = 0;
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virtual ValueType1 getVal(const Point3D &point) const = 0;
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virtual void setVal(const Point3D &point, ValueType2 val) = 0;
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virtual Point3D getGridPointLoc(unsigned int pointId) const = 0;
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virtual ValueType2 getVal(unsigned int pointId) const = 0;
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virtual void setVal(unsigned int pointId, ValueType2 val) = 0;
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virtual unsigned int getSize() const = 0;
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virtual const VectorType *getOccupancyVect() const = 0;
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};
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} // namespace RDGeom
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#endif
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