--- trunk/src/io/RestReader.hpp 2006/06/28 14:35:14 996 +++ trunk/src/io/RestReader.hpp 2009/09/07 16:31:51 1360 @@ -1,89 +1,69 @@ -/* - * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. - * - * The University of Notre Dame grants you ("Licensee") a - * non-exclusive, royalty free, license to use, modify and - * redistribute this software in source and binary code form, provided - * that the following conditions are met: - * - * 1. Acknowledgement of the program authors must be made in any - * publication of scientific results based in part on use of the - * program. An acceptable form of acknowledgement is citation of - * the article in which the program was described (Matthew - * A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher - * J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented - * Parallel Simulation Engine for Molecular Dynamics," - * J. Comput. Chem. 26, pp. 252-271 (2005)) - * - * 2. Redistributions of source code must retain the above copyright - * notice, this list of conditions and the following disclaimer. - * - * 3. Redistributions in binary form must reproduce the above copyright - * notice, this list of conditions and the following disclaimer in the - * documentation and/or other materials provided with the - * distribution. - * - * This software is provided "AS IS," without a warranty of any - * kind. All express or implied conditions, representations and - * warranties, including any implied warranty of merchantability, - * fitness for a particular purpose or non-infringement, are hereby - * excluded. The University of Notre Dame and its licensors shall not - * be liable for any damages suffered by licensee as a result of - * using, modifying or distributing the software or its - * derivatives. In no event will the University of Notre Dame or its - * licensors be liable for any lost revenue, profit or data, or for - * direct, indirect, special, consequential, incidental or punitive - * damages, however caused and regardless of the theory of liability, - * arising out of the use of or inability to use software, even if the - * University of Notre Dame has been advised of the possibility of - * such damages. - */ -#ifndef IO_RESTREADER_HPP -#define IO_RESTREADER_HPP +/* + * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. + * + * The University of Notre Dame grants you ("Licensee") a + * non-exclusive, royalty free, license to use, modify and + * redistribute this software in source and binary code form, provided + * that the following conditions are met: + * + * 1. Acknowledgement of the program authors must be made in any + * publication of scientific results based in part on use of the + * program. An acceptable form of acknowledgement is citation of + * the article in which the program was described (Matthew + * A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher + * J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented + * Parallel Simulation Engine for Molecular Dynamics," + * J. Comput. Chem. 26, pp. 252-271 (2005)) + * + * 2. Redistributions of source code must retain the above copyright + * notice, this list of conditions and the following disclaimer. + * + * 3. Redistributions in binary form must reproduce the above copyright + * notice, this list of conditions and the following disclaimer in the + * documentation and/or other materials provided with the + * distribution. + * + * This software is provided "AS IS," without a warranty of any + * kind. All express or implied conditions, representations and + * warranties, including any implied warranty of merchantability, + * fitness for a particular purpose or non-infringement, are hereby + * excluded. The University of Notre Dame and its licensors shall not + * be liable for any damages suffered by licensee as a result of + * using, modifying or distributing the software or its + * derivatives. In no event will the University of Notre Dame or its + * licensors be liable for any lost revenue, profit or data, or for + * direct, indirect, special, consequential, incidental or punitive + * damages, however caused and regardless of the theory of liability, + * arising out of the use of or inability to use software, even if the + * University of Notre Dame has been advised of the possibility of + * such damages. + */ + +/** + * @file RestReader.hpp + */ + +#ifndef IO_RESTREADER_HPP +#define IO_RESTREADER_HPP + +#include "io/DumpReader.hpp" -#define _LARGEFILE_SOURCE64 -#ifndef _FILE_OFFSET_BITS -#define _FILE_OFFSET_BITS 64 -#endif -#include -#include -#include -#include -#include -#include -#include -#include - -#include "brains/SimInfo.hpp" -#include "primitives/StuntDouble.hpp" - -namespace oopse { - - - /** - * @class RestReader RestReader.hpp "io/RestReader.hpp" - * @for extra file reading when using thermodynamic integration - */ - class RestReader { - - public: - RestReader( SimInfo* theInfo ); - ~RestReader(); - - void readIdealCrystal(); - void readZangle(); - void zeroZangle(); - - private: - char* parseIdealLine(char* readLine, StuntDouble* sd); - std::string angFile; - std::string idealName; - std::istream* inIdealFile; - std::istream* inAngFile; - - RealType angleTransfer; - SimInfo *info_; +namespace oopse { + + /** + * @class RestReader RestReader.hpp "io/RestReader.hpp" + */ + class RestReader : public DumpReader { + public: + RestReader(SimInfo* info, const std::string &filename) : DumpReader(info, filename){} + void readReferenceStructure(); + protected: + virtual void parseDumpLine(const std::string&); + virtual void readFrameProperties(std::istream& inputStream); + private: + std::vector all_pos_; }; - -} //end namespace oopse -#endif + +} //end namespace oopse + +#endif //IO_RESTREADER_HPP