--- trunk/OOPSE-4/src/io/ZConsReader.hpp 2004/09/24 16:27:58 1492 +++ trunk/OOPSE-4/src/io/ZConsReader.hpp 2005/01/12 22:41:40 1930 @@ -1,48 +1,81 @@ -#ifndef _ZCONSREADER_H_ -#define _ZCONSREADER_H_ + /* + * 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_ZCONSREADER_HPP +#define IO_ZCONSREADER_HPP #include #include #include - -#include "integrators/Integrator.hpp" #include "brains/SimInfo.hpp" +#include "constraints/ZconsStruct.hpp" +namespace oopse { -using namespace std; +/** + * @class ZConsReader + * @todo document + */ class ZConsReader{ public: ZConsReader(SimInfo* info); - ZConsReader(const string& filename); ~ZConsReader(); - void readHeader(); void readNextFrame(); bool hasNextFrame(); - int getNumZMol(); - vector getZConsIndex(); - vector getZConsPos(); - //vector getKRatio(); - - vector getCurZPos(); - vector getCurFZ(); - double getCurTime(); + int getNZMols() {return allZmols_.size();} + int getNFixedZmols() {return fixedZmolData_.size();} + const std::vector& getFixedZMolData() {return fixedZmolData_; } + double getCurTime() {return curTime_; } private: - ifstream* istream; - SimInfo* info; - string zconsFileName; - - int nZMol; - vector index; - vector zconsPos; - //vector kRatio; - - double curTime; - vector curFZ; - vector curZPos; - + + std::ifstream istream_; + SimInfo* info_; + std::vector allZmols_; + double curTime_; + std::vector fixedZmolData_; + const static int MAXBUFFERSIZE = 2000; }; +} #endif