OOPSE/libmdtools/ZConsReader.cpp

#include "ZConsReader.hpp"
#include "simError.h"

ZConsReader::ZConsReader(SimInfo* info)
                   :istream(NULL){

  GenericData* data;
  StringData* filename; 

  assert(info != NULL);

  this->info = info;

 //retrieve output filename of z force
  data = info->getProperty(ZCONSFILENAME_ID);
  if(!data) {

      
    sprintf( painCave.errMsg,
               "ZConsReader error: If you use an ZConstraint\n"
               " , you must set output filename of z-force.\n");
    painCave.isFatal = 1;
    simError();  

  }
  else{

    filename = dynamic_cast<StringData*>(data);
    
    if(!filename){

      sprintf( painCave.errMsg,
                 "ZConsReader error: Can not get property from SimInfo\n");
      painCave.isFatal = 1;
      simError();  
        
    }
    else{
      zconsFileName = filename->getData();
    }
    
  }

  istream = new ifstream(zconsFileName.c_str());

  if (!istream){
    cerr << "open " << filename << "error" << endl;
    exit(1);
  }
  
  readHeader();  
}

ZConsReader::~ZConsReader(){
  istream->close();
}

int ZConsReader::getNumZMol(){
  return nZMol;
}

vector<int> ZConsReader::getZConsIndex(){
  return index;
}

vector<double> ZConsReader::getZConsPos(){
  return zconsPos;
}

//double ZConsReader::getKRatio(){
//  return kRatio;
//}
    
double ZConsReader::getCurTime(){
  return curTime;
}

vector<double> ZConsReader::getCurZPos(){
  return curZPos;
}

vector<double> ZConsReader::getCurFZ(){
  return curFZ;
}

void ZConsReader::readHeader(){
  const int MAXBUFFERSIZE = 2000;
  char line[MAXBUFFERSIZE];
  int zmolIndex;
  float zmolPos;
  int sscanfCount;
  
  istream->getline(line, MAXBUFFERSIZE);

  cout << line << endl;
  //skip the comment lines
  while(line[0] == '#')
      istream->getline(line, MAXBUFFERSIZE);

  sscanfCount = sscanf(line, "%d", &nZMol);

  if (sscanfCount != 1){
    cerr << "ZConsReader Error : reading file error" << endl;
    exit(1);
  }
  
  for(int i = 0 ; i < nZMol; i++){

    istream->getline(line, MAXBUFFERSIZE);
      
    sscanfCount = sscanf(line, "%d\t%f", &zmolIndex, &zmolPos);
    if (sscanfCount != 2){
      cerr << "ZConsReader Error : reading file error" << endl;
      exit(1);    
    }
    
    index.push_back(zmolIndex);
    zconsPos.push_back(zmolPos);
  }

}

void ZConsReader::readNextFrame(){
  const int MAXBUFFERSIZE = 2000;
  char line[MAXBUFFERSIZE];  
  int tempNZMol;
  int zmolIndex;
  float zmolPos;
  float zmolForce;
  int sscanfCount;

  istream->getline(line, MAXBUFFERSIZE);
  sscanfCount = sscanf(line, "%f", curTime);
  if (sscanfCount != 1){
    cerr << "ZConsReader Error : reading file error" << endl;
    exit(1);
  }
  
  istream->getline(line, MAXBUFFERSIZE);
  sscanfCount = sscanf(line, "%d", &tempNZMol);
  if (sscanfCount != 1){
    cerr << "ZConsReader Error : reading file error" << endl;
    exit(1);
  }
  
  if (tempNZMol != nZMol){
    cerr << "ZConsReader Error: reading file error" << endl;
    exit(1);
  }

  for(int i = 0; i < nZMol; i++){
    istream->getline(line, MAXBUFFERSIZE);
    sscanfCount = sscanf(line, "%d\t%f\t%f", &zmolIndex, &zmolForce, &zmolPos);
    if (sscanfCount != 3){
      cerr << "ZConsReader Error : reading file error" << endl;
      exit(1);
    }
  }

}

bool ZConsReader::hasNextFrame(){
  return istream->peek() != EOF ? true : false;
}

Revision:	1074
Committed:	Mon Mar 1 20:01:50 2004 UTC (21 years, 8 months ago) by tim
File size:	3481 byte(s)
Log Message:	Adding zsub, a program which can be used to replace atom type for zconstraint into OOPSE
#	User	Rev	Content
1	tim	1074	#include "ZConsReader.hpp"
2			#include "simError.h"
3
4			ZConsReader::ZConsReader(SimInfo* info)
5			:istream(NULL){
6
7			GenericData* data;
8			StringData* filename;
9
10			assert(info != NULL);
11
12			this->info = info;
13
14			//retrieve output filename of z force
15			data = info->getProperty(ZCONSFILENAME_ID);
16			if(!data) {
17
18
19			sprintf( painCave.errMsg,
20			"ZConsReader error: If you use an ZConstraint\n"
21			" , you must set output filename of z-force.\n");
22			painCave.isFatal = 1;
23			simError();
24
25			}
26			else{
27
28			filename = dynamic_cast<StringData*>(data);
29
30			if(!filename){
31
32			sprintf( painCave.errMsg,
33			"ZConsReader error: Can not get property from SimInfo\n");
34			painCave.isFatal = 1;
35			simError();
36
37			}
38			else{
39			zconsFileName = filename->getData();
40			}
41
42			}
43
44			istream = new ifstream(zconsFileName.c_str());
45
46			if (!istream){
47			cerr << "open " << filename << "error" << endl;
48			exit(1);
49			}
50
51			readHeader();
52			}
53
54			ZConsReader::~ZConsReader(){
55			istream->close();
56			}
57
58			int ZConsReader::getNumZMol(){
59			return nZMol;
60			}
61
62			vector<int> ZConsReader::getZConsIndex(){
63			return index;
64			}
65
66			vector<double> ZConsReader::getZConsPos(){
67			return zconsPos;
68			}
69
70			//double ZConsReader::getKRatio(){
71			// return kRatio;
72			//}
73
74			double ZConsReader::getCurTime(){
75			return curTime;
76			}
77
78			vector<double> ZConsReader::getCurZPos(){
79			return curZPos;
80			}
81
82			vector<double> ZConsReader::getCurFZ(){
83			return curFZ;
84			}
85
86			void ZConsReader::readHeader(){
87			const int MAXBUFFERSIZE = 2000;
88			char line[MAXBUFFERSIZE];
89			int zmolIndex;
90			float zmolPos;
91			int sscanfCount;
92
93			istream->getline(line, MAXBUFFERSIZE);
94
95			cout << line << endl;
96			//skip the comment lines
97			while(line[0] == '#')
98			istream->getline(line, MAXBUFFERSIZE);
99
100			sscanfCount = sscanf(line, "%d", &nZMol);
101
102			if (sscanfCount != 1){
103			cerr << "ZConsReader Error : reading file error" << endl;
104			exit(1);
105			}
106
107			for(int i = 0 ; i < nZMol; i++){
108
109			istream->getline(line, MAXBUFFERSIZE);
110
111			sscanfCount = sscanf(line, "%d\t%f", &zmolIndex, &zmolPos);
112			if (sscanfCount != 2){
113			cerr << "ZConsReader Error : reading file error" << endl;
114			exit(1);
115			}
116
117			index.push_back(zmolIndex);
118			zconsPos.push_back(zmolPos);
119			}
120
121			}
122
123			void ZConsReader::readNextFrame(){
124			const int MAXBUFFERSIZE = 2000;
125			char line[MAXBUFFERSIZE];
126			int tempNZMol;
127			int zmolIndex;
128			float zmolPos;
129			float zmolForce;
130			int sscanfCount;
131
132			istream->getline(line, MAXBUFFERSIZE);
133			sscanfCount = sscanf(line, "%f", curTime);
134			if (sscanfCount != 1){
135			cerr << "ZConsReader Error : reading file error" << endl;
136			exit(1);
137			}
138
139			istream->getline(line, MAXBUFFERSIZE);
140			sscanfCount = sscanf(line, "%d", &tempNZMol);
141			if (sscanfCount != 1){
142			cerr << "ZConsReader Error : reading file error" << endl;
143			exit(1);
144			}
145
146			if (tempNZMol != nZMol){
147			cerr << "ZConsReader Error: reading file error" << endl;
148			exit(1);
149			}
150
151			for(int i = 0; i < nZMol; i++){
152			istream->getline(line, MAXBUFFERSIZE);
153			sscanfCount = sscanf(line, "%d\t%f\t%f", &zmolIndex, &zmolForce, &zmolPos);
154			if (sscanfCount != 3){
155			cerr << "ZConsReader Error : reading file error" << endl;
156			exit(1);
157			}
158			}
159
160			}
161
162			bool ZConsReader::hasNextFrame(){
163			return istream->peek() != EOF ? true : false;
164			}
165