--- trunk/src/io/RestReader.hpp 2006/05/17 21:51:42 963 +++ trunk/src/io/RestReader.hpp 2009/11/25 20:02:06 1390 @@ -1,24 +1,15 @@ -/* - * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. +/* + * 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 + * 1. 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 + * 2. 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. @@ -37,56 +28,42 @@ * 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 + * + * SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your + * research, please cite the appropriate papers when you publish your + * work. Good starting points are: + * + * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). + * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). + * [4] Vardeman & Gezelter, in progress (2009). + */ + +/** + * @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); - char *idealName; - FILE *inAngFile; - FILE *inIdealFile; - std::string inAngFileName; - std::string inIdealFileName; - bool isScanned; - - RealType angleTransfer; - std::vector framePos; - SimInfo *info_; +namespace OpenMD { + + /** + * @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 OpenMD + +#endif //IO_RESTREADER_HPP