src/io/ZConsReader.cpp

/*
 * 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. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 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.
 *
 * 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.
 *
 * 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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#include "io/ZConsReader.hpp"
#include "utils/simError.h"
#include "utils/StringUtils.hpp"
namespace OpenMD {

  ZConsReader::ZConsReader(SimInfo* info) : info_(info){

    std::string zconsFileName_ = getPrefix(info_->getFinalConfigFileName()) + ".fz";
    istream_.open(zconsFileName_.c_str());

    if (!istream_){
      std::cerr << "open " << zconsFileName_ << "error" << std::endl;
      exit(1);
    }

    Globals* simParam = info_->getSimParams();
    int nZconstraints = simParam->getNZconsStamps();
    std::vector<ZConsStamp*> stamp = simParam->getZconsStamps();
    for (int i = 0; i < nZconstraints; i++){
      allZmols_.push_back(stamp[i]->getMolIndex());
    } 
  }

  ZConsReader::~ZConsReader(){
    istream_.close();
  }

  void ZConsReader::readNextFrame(){
    char line[MAXBUFFERSIZE];  
    int nFixedZmol;
    int sscanfCount;

    fixedZmolData_.clear();

    while(istream_.getline(line, MAXBUFFERSIZE) && line[0] == '/' && line[1] == '/');
    sscanfCount = sscanf(line, "%lf", &curTime_);
    if (sscanfCount != 1){
      std::cerr << "ZConsReader Error : reading file error" << std::endl;
      exit(1);
    }

    istream_.getline(line, MAXBUFFERSIZE);
    sscanfCount = sscanf(line, "%d", &nFixedZmol);
    if (sscanfCount != 1){
      std::cerr << "ZConsReader Error : reading file error" << std::endl;
      exit(1);
    }

    ZconsData data;
    for(int i = 0; i < nFixedZmol; i++){
      istream_.getline(line, MAXBUFFERSIZE);
      sscanfCount = sscanf(line, "%d\t%lf\t%lf\t%lf", &data.zmolIndex, &data.zforce, &data.zpos,&data.zconsPos);
      if (sscanfCount != 4){
        std::cerr << "ZConsReader Error : reading file error" << std::endl;
        exit(1);
      }

      fixedZmolData_.push_back(data);
    }

  }

  bool ZConsReader::hasNextFrame(){
    return istream_.peek() != EOF ? true : false;
  }

}
Revision:	1665
Committed:	Tue Nov 22 20:38:56 2011 UTC (13 years, 11 months ago) by gezelter
File size:	4020 byte(s)
Log Message:	updated copyright notices
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	246	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
6			* redistribute this software in source and binary code form, provided
7			* that the following conditions are met:
8			*
9	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	gezelter	246	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	246	* notice, this list of conditions and the following disclaimer in the
14			* documentation and/or other materials provided with the
15			* distribution.
16			*
17			* This software is provided "AS IS," without a warranty of any
18			* kind. All express or implied conditions, representations and
19			* warranties, including any implied warranty of merchantability,
20			* fitness for a particular purpose or non-infringement, are hereby
21			* excluded. The University of Notre Dame and its licensors shall not
22			* be liable for any damages suffered by licensee as a result of
23			* using, modifying or distributing the software or its
24			* derivatives. In no event will the University of Notre Dame or its
25			* licensors be liable for any lost revenue, profit or data, or for
26			* direct, indirect, special, consequential, incidental or punitive
27			* damages, however caused and regardless of the theory of liability,
28			* arising out of the use of or inability to use software, even if the
29			* University of Notre Dame has been advised of the possibility of
30			* such damages.
31	gezelter	1390	*
32			* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33			* research, please cite the appropriate papers when you publish your
34			* work. Good starting points are:
35			*
36			* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37			* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38			* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	gezelter	1665	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	gezelter	246	*/
42
43	tim	3	#include "io/ZConsReader.hpp"
44			#include "utils/simError.h"
45	gezelter	246	#include "utils/StringUtils.hpp"
46	gezelter	1390	namespace OpenMD {
47	gezelter	2
48	gezelter	507	ZConsReader::ZConsReader(SimInfo* info) : info_(info){
49	gezelter	2
50	gezelter	246	std::string zconsFileName_ = getPrefix(info_->getFinalConfigFileName()) + ".fz";
51			istream_.open(zconsFileName_.c_str());
52	gezelter	2
53	gezelter	246	if (!istream_){
54	gezelter	507	std::cerr << "open " << zconsFileName_ << "error" << std::endl;
55			exit(1);
56	gezelter	2	}
57
58	gezelter	246	Globals* simParam = info_->getSimParams();
59	tim	770	int nZconstraints = simParam->getNZconsStamps();
60			std::vector<ZConsStamp*> stamp = simParam->getZconsStamps();
61	gezelter	246	for (int i = 0; i < nZconstraints; i++){
62	gezelter	507	allZmols_.push_back(stamp[i]->getMolIndex());
63	gezelter	246	}
64	gezelter	507	}
65	gezelter	2
66	gezelter	507	ZConsReader::~ZConsReader(){
67			istream_.close();
68			}
69	gezelter	2
70	gezelter	507	void ZConsReader::readNextFrame(){
71	gezelter	246	char line[MAXBUFFERSIZE];
72			int nFixedZmol;
73			int sscanfCount;
74	gezelter	2
75	gezelter	246	fixedZmolData_.clear();
76	gezelter	2
77	gezelter	246	while(istream_.getline(line, MAXBUFFERSIZE) && line[0] == '/' && line[1] == '/');
78			sscanfCount = sscanf(line, "%lf", &curTime_);
79			if (sscanfCount != 1){
80	gezelter	507	std::cerr << "ZConsReader Error : reading file error" << std::endl;
81			exit(1);
82	gezelter	246	}
83	gezelter	2
84	gezelter	246	istream_.getline(line, MAXBUFFERSIZE);
85			sscanfCount = sscanf(line, "%d", &nFixedZmol);
86			if (sscanfCount != 1){
87	gezelter	507	std::cerr << "ZConsReader Error : reading file error" << std::endl;
88			exit(1);
89	gezelter	2	}
90
91	gezelter	246	ZconsData data;
92			for(int i = 0; i < nFixedZmol; i++){
93	gezelter	507	istream_.getline(line, MAXBUFFERSIZE);
94			sscanfCount = sscanf(line, "%d\t%lf\t%lf\t%lf", &data.zmolIndex, &data.zforce, &data.zpos,&data.zconsPos);
95			if (sscanfCount != 4){
96			std::cerr << "ZConsReader Error : reading file error" << std::endl;
97			exit(1);
98			}
99	gezelter	2
100	gezelter	507	fixedZmolData_.push_back(data);
101	gezelter	2	}
102
103	gezelter	507	}
104	gezelter	2
105	gezelter	507	bool ZConsReader::hasNextFrame(){
106			return istream_.peek() != EOF ? true : false;
107			}
108	gezelter	2
109	gezelter	246	}