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root/OpenMD/trunk/src/io/ZConsReader.cpp
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Comparing trunk/src/io/ZConsReader.cpp (file contents):
Revision 3 by tim, Fri Sep 24 16:27:58 2004 UTC vs.
Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC

# Line 1 | Line 1
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. Acknowledgement of the program authors must be made in any
10 + *    publication of scientific results based in part on use of the
11 + *    program.  An acceptable form of acknowledgement is citation of
12 + *    the article in which the program was described (Matthew
13 + *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14 + *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15 + *    Parallel Simulation Engine for Molecular Dynamics,"
16 + *    J. Comput. Chem. 26, pp. 252-271 (2005))
17 + *
18 + * 2. Redistributions of source code must retain the above copyright
19 + *    notice, this list of conditions and the following disclaimer.
20 + *
21 + * 3. Redistributions in binary form must reproduce the above copyright
22 + *    notice, this list of conditions and the following disclaimer in the
23 + *    documentation and/or other materials provided with the
24 + *    distribution.
25 + *
26 + * This software is provided "AS IS," without a warranty of any
27 + * kind. All express or implied conditions, representations and
28 + * warranties, including any implied warranty of merchantability,
29 + * fitness for a particular purpose or non-infringement, are hereby
30 + * excluded.  The University of Notre Dame and its licensors shall not
31 + * be liable for any damages suffered by licensee as a result of
32 + * using, modifying or distributing the software or its
33 + * derivatives. In no event will the University of Notre Dame or its
34 + * licensors be liable for any lost revenue, profit or data, or for
35 + * direct, indirect, special, consequential, incidental or punitive
36 + * damages, however caused and regardless of the theory of liability,
37 + * arising out of the use of or inability to use software, even if the
38 + * University of Notre Dame has been advised of the possibility of
39 + * such damages.
40 + */
41 +
42   #include "io/ZConsReader.hpp"
43   #include "utils/simError.h"
44 + #include "utils/StringUtils.hpp"
45 + namespace oopse {
46  
47 < ZConsReader::ZConsReader(SimInfo* info)
5 <                   :istream(NULL){
47 > ZConsReader::ZConsReader(SimInfo* info) : info_(info){
48  
49 <  GenericData* data;
50 <  StringData* filename;
9 <  this->info = info;
49 >    std::string zconsFileName_ = getPrefix(info_->getFinalConfigFileName()) + ".fz";
50 >    istream_.open(zconsFileName_.c_str());
51  
52 < //retrieve output filename of z force
53 <  data = info->getProperty(ZCONSFILENAME_ID);
54 <  if(!data) {
14 <
15 <      
16 <    sprintf( painCave.errMsg,
17 <               "ZConsReader error: If you use an ZConstraint\n"
18 <               " , you must set output filename of z-force.\n");
19 <    painCave.isFatal = 1;
20 <    simError();  
21 <
22 <  }
23 <  else{
24 <
25 <    filename = dynamic_cast<StringData*>(data);
26 <    
27 <    if(!filename){
28 <
29 <      sprintf( painCave.errMsg,
30 <                 "ZConsReader error: Can not get property from SimInfo\n");
31 <      painCave.isFatal = 1;
32 <      simError();  
33 <        
52 >    if (!istream_){
53 >        std::cerr << "open " << zconsFileName_ << "error" << std::endl;
54 >        exit(1);
55      }
35 –    else{
36 –      zconsFileName = filename->getData();
37 –    }
38 –    
39 –  }
56  
57 <  istream = new ifstream(zconsFileName.c_str());
58 <
59 <  if (!istream){
60 <    cerr << "open " << filename << "error" << endl;
61 <    exit(1);
62 <  }
47 <  
48 <  readHeader();  
57 >    Globals* simParam = info_->getSimParams();
58 >    int nZconstraints = simParam->getNzConstraints();
59 >    ZconStamp** stamp = simParam->getZconStamp();
60 >    for (int i = 0; i < nZconstraints; i++){
61 >        allZmols_.push_back(stamp[i]->getMolIndex());
62 >    }
63   }
64  
51 – ZConsReader::ZConsReader(const string& filename){
52 –  istream = new ifstream(zconsFileName.c_str());
53 –
54 –  if (!istream){
55 –    cerr << "open " << filename << "error" << endl;
56 –    exit(1);
57 –  }
58 –  
59 –  readHeader();  
60 – }
61 –
65   ZConsReader::~ZConsReader(){
66 <  istream->close();
66 >  istream_.close();
67   }
68  
69 < int ZConsReader::getNumZMol(){
70 <  return nZMol;
71 < }
69 > void ZConsReader::readNextFrame(){
70 >    char line[MAXBUFFERSIZE];  
71 >    int nFixedZmol;
72 >    int sscanfCount;
73  
74 < vector<int> ZConsReader::getZConsIndex(){
71 <  return index;
72 < }
74 >    fixedZmolData_.clear();
75  
76 < vector<double> ZConsReader::getZConsPos(){
77 <  return zconsPos;
78 < }
76 >    while(istream_.getline(line, MAXBUFFERSIZE) && line[0] == '/' && line[1] == '/');
77 >    sscanfCount = sscanf(line, "%lf", &curTime_);
78 >    if (sscanfCount != 1){
79 >        std::cerr << "ZConsReader Error : reading file error" << std::endl;
80 >        exit(1);
81 >    }
82  
83 < //double ZConsReader::getKRatio(){
84 < //  return kRatio;
85 < //}
86 <    
87 < double ZConsReader::getCurTime(){
83 <  return curTime;
84 < }
85 <
86 < vector<double> ZConsReader::getCurZPos(){
87 <  return curZPos;
88 < }
89 <
90 < vector<double> ZConsReader::getCurFZ(){
91 <  return curFZ;
92 < }
93 <
94 < void ZConsReader::readHeader(){
95 <  const int MAXBUFFERSIZE = 2000;
96 <  char line[MAXBUFFERSIZE];
97 <  int zmolIndex;
98 <  float zmolPos;
99 <  int sscanfCount;
100 <  
101 <  istream->getline(line, MAXBUFFERSIZE);
102 <
103 <  cout << line << endl;
104 <  //skip the comment lines
105 <  while(line[0] == '#')
106 <      istream->getline(line, MAXBUFFERSIZE);
107 <
108 <  sscanfCount = sscanf(line, "%d", &nZMol);
109 <
110 <  if (sscanfCount != 1){
111 <    cerr << "ZConsReader Error : reading file error" << endl;
112 <    exit(1);
113 <  }
114 <  
115 <  for(int i = 0 ; i < nZMol; i++){
116 <
117 <    istream->getline(line, MAXBUFFERSIZE);
118 <      
119 <    sscanfCount = sscanf(line, "%d\t%f", &zmolIndex, &zmolPos);
120 <    if (sscanfCount != 2){
121 <      cerr << "ZConsReader Error : reading file error" << endl;
122 <      exit(1);    
83 >    istream_.getline(line, MAXBUFFERSIZE);
84 >    sscanfCount = sscanf(line, "%d", &nFixedZmol);
85 >    if (sscanfCount != 1){
86 >        std::cerr << "ZConsReader Error : reading file error" << std::endl;
87 >        exit(1);
88      }
124 –    
125 –    index.push_back(zmolIndex);
126 –    zconsPos.push_back(zmolPos);
127 –  }
89  
90 <  curZPos.resize(nZMol);
91 <  curFZ.resize(nZMol);
92 < }
90 >    ZconsData data;
91 >    for(int i = 0; i < nFixedZmol; i++){
92 >        istream_.getline(line, MAXBUFFERSIZE);
93 >        sscanfCount = sscanf(line, "%d\t%lf\t%lf\t%lf", &data.zmolIndex, &data.zforce, &data.zpos,&data.zconsPos);
94 >        if (sscanfCount != 4){
95 >          std::cerr << "ZConsReader Error : reading file error" << std::endl;
96 >          exit(1);
97 >        }
98  
99 < void ZConsReader::readNextFrame(){
134 <  const int MAXBUFFERSIZE = 2000;
135 <  char line[MAXBUFFERSIZE];  
136 <  int tempNZMol;
137 <  int sscanfCount;
138 <  int tempIndex;
139 <  float tempCurTime;
140 <  float tempFZ;
141 <  float tempCurZPos;
142 <  float tempZconsPos;
143 <  
144 <  istream->getline(line, MAXBUFFERSIZE);
145 <  sscanfCount = sscanf(line, "%f", &tempCurTime);
146 <  if (sscanfCount != 1){
147 <    cerr << "ZConsReader Error : reading file error" << endl;
148 <    exit(1);
149 <  }
150 <  curTime = tempCurTime;
151 <  
152 <  istream->getline(line, MAXBUFFERSIZE);
153 <  sscanfCount = sscanf(line, "%d", &tempNZMol);
154 <  if (sscanfCount != 1){
155 <    cerr << "ZConsReader Error : reading file error" << endl;
156 <    exit(1);
157 <  }
158 <  
159 <  if (tempNZMol != nZMol){
160 <    cerr << "ZConsReader Error: reading file error" << endl;
161 <    exit(1);
162 <  }
163 <
164 <  for(int i = 0; i < nZMol; i++){
165 <    istream->getline(line, MAXBUFFERSIZE);
166 <    sscanfCount = sscanf(line, "%d\t%f\t%f\t%f", &tempIndex, &tempFZ, &tempCurZPos,&tempZconsPos);
167 <    if (sscanfCount != 4){
168 <      cerr << "ZConsReader Error : reading file error" << endl;
169 <      exit(1);
99 >        fixedZmolData_.push_back(data);
100      }
101  
172 –    index[i] = tempIndex;
173 –    curFZ[i] = tempFZ;
174 –    curZPos[i]= tempCurZPos;
175 –    zconsPos[i] = tempZconsPos;
176 –  }
177 –
102   }
103  
104   bool ZConsReader::hasNextFrame(){
105 <  return istream->peek() != EOF ? true : false;
105 >  return istream_.peek() != EOF ? true : false;
106   }
107  
108 + }

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