mdtools/md_code/DumpWriter.cpp

#include <cstring>
#include <iostream>
#include <fstream>

#include "ReadWrite.hpp"
#include "simError.h"


DumpWriter::DumpWriter( SimInfo* the_entry_plug ){

#ifdef IS_MPI
  if(worldRank == TESTWRITE ){
#endif // is_mpi
    
    entry_plug = the_entry_plug;
    
    strcpy( outName, entry_plug->sampleName );
    
    std::cerr << "Opening " << outName << " for dumping.\n";

    outFile.open(outName, ios::out | ios::trunc );
    
    if( !outFile ){
      
      sprintf( painCave.errMsg,
               "Could not open \"%s\" for dump output.\n",
               outName);
      painCave.isFatal = 1;
      simError();
    }
  
    //outFile.setf( ios::scientific );

#ifdef IS_MPI
  }
#endif // is_mpi
}

DumpWriter::~DumpWriter( ){

#ifdef IS_MPI
  if(worldRank == TESTWRITE ){
#endif // is_mpi

    outFile.close();

#ifdef IS_MPI
  }
#endif // is_mpi
}

void DumpWriter::writeDump( double currentTime ){

#ifdef IS_MPI
  if(worldRank == TESTWRITE ){
#endif // is_mpi


    int i;
    double q[4];
    DirectionalAtom* dAtom;
    int nAtoms = entry_plug->n_atoms;
    Atom** atoms = entry_plug->atoms;
    
    
    outFile << nAtoms << "\n";
    
    outFile << currentTime << "\t" 
            << entry_plug->box_x << "\t"
            << entry_plug->box_y << "\t"
            << entry_plug->box_z << "\n";
    
    for( i=0; i<nAtoms; i++ ){
      
      outFile 
        << atoms[i]->getType() << "\t"
        << atoms[i]->getX() << "\t"
        << atoms[i]->getY() << "\t"
        << atoms[i]->getZ() << "\t"
        << atoms[i]->get_vx() << "\t"
        << atoms[i]->get_vy() << "\t"
        << atoms[i]->get_vz() << "\t";
      
      if( atoms[i]->isDirectional() ){
        
        dAtom = (DirectionalAtom *)atoms[i];
        dAtom->getQ( q );
        
        outFile 
          << q[0] << "\t"
          << q[1] << "\t"
          << q[2] << "\t"
          << q[3] << "\t"
          << dAtom->getJx() << "\t"
          << dAtom->getJy() << "\t"
          << dAtom->getJz() << "\n";
      }
      else{
        outFile 
          << 0.0 << "\t"
          << 0.0 << "\t"
          << 0.0 << "\t"
          << 0.0 << "\t"
          << 0.0 << "\t"
          << 0.0 << "\t"
          << 0.0 << "\n";
      }
    }
    outFile.flush();

#ifdef IS_MPI
  }
#endif // is_mpi
}


void DumpWriter::writeFinal(){

#ifdef IS_MPI
  if(worldRank == TESTWRITE ){
#endif // is_mpi

    char finalName[500];
    strcpy( finalName, entry_plug->finalName );

    ofstream finalOut( finalName );
    if( !finalOut ){
      sprintf( painCave.errMsg,
               "Could not open \"%s\" for final dump output.\n",
               finalName );
      painCave.isFatal = 1;
      simError();
    }
    
    // finalOut.setf( ios::scientific );
    
    
    int i;
    double q[4];
    DirectionalAtom* dAtom;
    int nAtoms = entry_plug->n_atoms;
    Atom** atoms = entry_plug->atoms;
    
    
    finalOut << nAtoms << "\n";
    
    finalOut << 0.0 << "\t" 
             << entry_plug->box_x << "\t"
             << entry_plug->box_y << "\t"
             << entry_plug->box_z << "\n";
    
    for( i=0; i<nAtoms; i++ ){
      
      finalOut 
        << atoms[i]->getType() << "\t"
        << atoms[i]->getX() << "\t"
        << atoms[i]->getY() << "\t"
        << atoms[i]->getZ() << "\t"
        << atoms[i]->get_vx() << "\t"
        << atoms[i]->get_vy() << "\t"
        << atoms[i]->get_vz() << "\t";
      
      if( atoms[i]->isDirectional() ){
        
        dAtom = (DirectionalAtom *)atoms[i];
        dAtom->getQ( q );
        
        finalOut 
          << q[0] << "\t"
          << q[1] << "\t"
          << q[2] << "\t"
          << q[3] << "\t"
          << dAtom->getJx() << "\t"
          << dAtom->getJy() << "\t"
          << dAtom->getJz() << "\n";
      }
      else{
        finalOut 
          << 0.0 << "\t"
          << 0.0 << "\t"
          << 0.0 << "\t"
          << 0.0 << "\t"
          << 0.0 << "\t"
          << 0.0 << "\t"
          << 0.0 << "\n";
      }
    }
    finalOut.close();
    
#ifdef IS_MPI
  }
#endif // is_mpi
}
Revision:	184
Committed:	Thu Nov 21 20:33:06 2002 UTC (21 years, 7 months ago) by mmeineke
File size:	3615 byte(s)
Log Message:	* empty log message *
#	User	Rev	Content
1	mmeineke	10	#include <cstring>
2			#include <iostream>
3			#include <fstream>
4
5			#include "ReadWrite.hpp"
6	mmeineke	162	#include "simError.h"
7	mmeineke	10
8
9			DumpWriter::DumpWriter( SimInfo* the_entry_plug ){
10
11	mmeineke	184	#ifdef IS_MPI
12			if(worldRank == TESTWRITE ){
13			#endif // is_mpi
14
15			entry_plug = the_entry_plug;
16
17			strcpy( outName, entry_plug->sampleName );
18
19			std::cerr << "Opening " << outName << " for dumping.\n";
20
21			outFile.open(outName, ios::out \| ios::trunc );
22
23			if( !outFile ){
24
25			sprintf( painCave.errMsg,
26			"Could not open \"%s\" for dump output.\n",
27			outName);
28			painCave.isFatal = 1;
29			simError();
30			}
31	mmeineke	10
32	mmeineke	184	//outFile.setf( ios::scientific );
33
34			#ifdef IS_MPI
35	mmeineke	10	}
36	mmeineke	184	#endif // is_mpi
37	mmeineke	10	}
38
39			DumpWriter::~DumpWriter( ){
40
41	mmeineke	184	#ifdef IS_MPI
42			if(worldRank == TESTWRITE ){
43			#endif // is_mpi
44
45			outFile.close();
46
47			#ifdef IS_MPI
48			}
49			#endif // is_mpi
50	mmeineke	10	}
51
52			void DumpWriter::writeDump( double currentTime ){
53
54	mmeineke	184	#ifdef IS_MPI
55			if(worldRank == TESTWRITE ){
56			#endif // is_mpi
57	mmeineke	10
58
59	mmeineke	184	int i;
60			double q[4];
61			DirectionalAtom* dAtom;
62			int nAtoms = entry_plug->n_atoms;
63			Atom** atoms = entry_plug->atoms;
64
65
66			outFile << nAtoms << "\n";
67
68			outFile << currentTime << "\t"
69			<< entry_plug->box_x << "\t"
70			<< entry_plug->box_y << "\t"
71			<< entry_plug->box_z << "\n";
72
73			for( i=0; i<nAtoms; i++ ){
74	mmeineke	10
75	mmeineke	184	outFile
76			<< atoms[i]->getType() << "\t"
77			<< atoms[i]->getX() << "\t"
78			<< atoms[i]->getY() << "\t"
79			<< atoms[i]->getZ() << "\t"
80			<< atoms[i]->get_vx() << "\t"
81			<< atoms[i]->get_vy() << "\t"
82			<< atoms[i]->get_vz() << "\t";
83	mmeineke	10
84	mmeineke	184	if( atoms[i]->isDirectional() ){
85
86			dAtom = (DirectionalAtom *)atoms[i];
87			dAtom->getQ( q );
88
89			outFile
90			<< q[0] << "\t"
91			<< q[1] << "\t"
92			<< q[2] << "\t"
93			<< q[3] << "\t"
94			<< dAtom->getJx() << "\t"
95			<< dAtom->getJy() << "\t"
96			<< dAtom->getJz() << "\n";
97			}
98			else{
99			outFile
100			<< 0.0 << "\t"
101			<< 0.0 << "\t"
102			<< 0.0 << "\t"
103			<< 0.0 << "\t"
104			<< 0.0 << "\t"
105			<< 0.0 << "\t"
106			<< 0.0 << "\n";
107			}
108	mmeineke	10	}
109	mmeineke	184	outFile.flush();
110
111			#ifdef IS_MPI
112	mmeineke	10	}
113	mmeineke	184	#endif // is_mpi
114	mmeineke	10	}
115
116
117	mmeineke	184
118	mmeineke	10	void DumpWriter::writeFinal(){
119
120	mmeineke	184	#ifdef IS_MPI
121			if(worldRank == TESTWRITE ){
122			#endif // is_mpi
123	mmeineke	10
124	mmeineke	184	char finalName[500];
125			strcpy( finalName, entry_plug->finalName );
126
127			ofstream finalOut( finalName );
128			if( !finalOut ){
129			sprintf( painCave.errMsg,
130			"Could not open \"%s\" for final dump output.\n",
131			finalName );
132			painCave.isFatal = 1;
133			simError();
134			}
135	mmeineke	10
136	mmeineke	184	// finalOut.setf( ios::scientific );
137
138
139			int i;
140			double q[4];
141			DirectionalAtom* dAtom;
142			int nAtoms = entry_plug->n_atoms;
143			Atom** atoms = entry_plug->atoms;
144
145
146			finalOut << nAtoms << "\n";
147
148			finalOut << 0.0 << "\t"
149			<< entry_plug->box_x << "\t"
150			<< entry_plug->box_y << "\t"
151			<< entry_plug->box_z << "\n";
152
153			for( i=0; i<nAtoms; i++ ){
154	mmeineke	10
155	mmeineke	184	finalOut
156			<< atoms[i]->getType() << "\t"
157			<< atoms[i]->getX() << "\t"
158			<< atoms[i]->getY() << "\t"
159			<< atoms[i]->getZ() << "\t"
160			<< atoms[i]->get_vx() << "\t"
161			<< atoms[i]->get_vy() << "\t"
162			<< atoms[i]->get_vz() << "\t";
163	mmeineke	10
164	mmeineke	184	if( atoms[i]->isDirectional() ){
165
166			dAtom = (DirectionalAtom *)atoms[i];
167			dAtom->getQ( q );
168
169			finalOut
170			<< q[0] << "\t"
171			<< q[1] << "\t"
172			<< q[2] << "\t"
173			<< q[3] << "\t"
174			<< dAtom->getJx() << "\t"
175			<< dAtom->getJy() << "\t"
176			<< dAtom->getJz() << "\n";
177			}
178			else{
179			finalOut
180			<< 0.0 << "\t"
181			<< 0.0 << "\t"
182			<< 0.0 << "\t"
183			<< 0.0 << "\t"
184			<< 0.0 << "\t"
185			<< 0.0 << "\t"
186			<< 0.0 << "\n";
187			}
188	mmeineke	10	}
189	mmeineke	184	finalOut.close();
190
191			#ifdef IS_MPI
192	mmeineke	10	}
193	mmeineke	184	#endif // is_mpi
194	mmeineke	10	}