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 (20 years, 4 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
#	Content
1	#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