mirror of
https://github.com/rdkit/rdkit.git
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c9199cf1da
* add test export heder to gitignore * define export macros in separate file * install new header * patch GA with the new macros * fix struct declarations * fix conformerparser exports * fix MolSGroupParsing ParseV3000Array export * fix java wrappers * export exceptions * remove duplicated exports * Build RDGeneral exceptions into lib * export queries, only for *nix * fix RingDecomposerLib header manipulation * fix CIP labeler test issues
77 lines
2.7 KiB
C++
77 lines
2.7 KiB
C++
// $Id$
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//
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// Copyright (c) 2013, Novartis Institutes for BioMedical Research Inc.
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// All rights reserved.
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//
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// Redistribution and use in source and binary forms, with or without
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// modification, are permitted provided that the following conditions are
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// met:
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//
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// * Redistributions of source code must retain the above copyright
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// notice, this list of conditions and the following disclaimer.
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// * Redistributions in binary form must reproduce the above
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// copyright notice, this list of conditions and the following
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// disclaimer in the documentation and/or other materials provided
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// with the distribution.
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// * Neither the name of Novartis Institutes for BioMedical Research Inc.
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// nor the names of its contributors may be used to endorse or promote
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// products derived from this software without specific prior written
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// permission.
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//
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// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
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// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
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// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
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// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
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// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
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// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
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// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
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// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
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// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
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// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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//
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/*! \file ConformerParser.h
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\brief Contains functionality to load conformers from a MD trajectory
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*/
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#ifndef __RD_ConformerParser_H__
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#define __RD_ConformerParser_H__
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#include <sstream>
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namespace RDKit {
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class ROMol;
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class Conformer;
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namespace ConformerParser {
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/*!
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Adds the conformations read from a list of doubles
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\param mol the molecule of interest
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\param coords list with coordinates
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\param numConf number of conformers to read (default: all)
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Returns: integer vector with confIds
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*/
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RDKIT_CONFORMERPARSER_EXPORT INT_VECT addConformersFromList(
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ROMol &mol, const std::vector<std::vector<double>> &coords,
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int numConf = -1);
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/*!
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Converts an Amber trajectory into a list of doubles
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\param inStream input file
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\param coords list with coordinates
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*/
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RDKIT_CONFORMERPARSER_EXPORT void readAmberTrajectory(
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const std::string &fName, std::vector<std::vector<double>> &coords,
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unsigned int numAtoms);
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} // end namespace ConformerParser
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} // end namespace RDKit
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#endif
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