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:	1782
Committed:	Wed Aug 22 02:28:28 2012 UTC (13 years, 2 months ago) by gezelter
File size:	4020 byte(s)
Log Message:	MERGE OpenMD development branch 1465:1781 into trunk
#	Content
1	/*
2	* 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	* 1. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
12	* 2. Redistributions in binary form must reproduce the above copyright
13	* 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	*
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	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40	* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	*/
42
43	#include "io/ZConsReader.hpp"
44	#include "utils/simError.h"
45	#include "utils/StringUtils.hpp"
46	namespace OpenMD {
47
48	ZConsReader::ZConsReader(SimInfo* info) : info_(info){
49
50	std::string zconsFileName_ = getPrefix(info_->getFinalConfigFileName()) + ".fz";
51	istream_.open(zconsFileName_.c_str());
52
53	if (!istream_){
54	std::cerr << "open " << zconsFileName_ << "error" << std::endl;
55	exit(1);
56	}
57
58	Globals* simParam = info_->getSimParams();
59	int nZconstraints = simParam->getNZconsStamps();
60	std::vector<ZConsStamp*> stamp = simParam->getZconsStamps();
61	for (int i = 0; i < nZconstraints; i++){
62	allZmols_.push_back(stamp[i]->getMolIndex());
63	}
64	}
65
66	ZConsReader::~ZConsReader(){
67	istream_.close();
68	}
69
70	void ZConsReader::readNextFrame(){
71	char line[MAXBUFFERSIZE];
72	int nFixedZmol;
73	int sscanfCount;
74
75	fixedZmolData_.clear();
76
77	while(istream_.getline(line, MAXBUFFERSIZE) && line[0] == '/' && line[1] == '/');
78	sscanfCount = sscanf(line, "%lf", &curTime_);
79	if (sscanfCount != 1){
80	std::cerr << "ZConsReader Error : reading file error" << std::endl;
81	exit(1);
82	}
83
84	istream_.getline(line, MAXBUFFERSIZE);
85	sscanfCount = sscanf(line, "%d", &nFixedZmol);
86	if (sscanfCount != 1){
87	std::cerr << "ZConsReader Error : reading file error" << std::endl;
88	exit(1);
89	}
90
91	ZconsData data;
92	for(int i = 0; i < nFixedZmol; i++){
93	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
100	fixedZmolData_.push_back(data);
101	}
102
103	}
104
105	bool ZConsReader::hasNextFrame(){
106	return istream_.peek() != EOF ? true : false;
107	}
108
109	}