OOPSE/libmdtools/DumpWriter.cpp

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

#ifdef IS_MPI
#include <mpi.h>
#include "mpiSimulation.hpp"
#define TAKE_THIS_TAG 0
#endif //is_mpi

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

#define GAME_OVER -1

DumpWriter::DumpWriter( SimInfo* the_entry_plug ){

  entry_plug = the_entry_plug;

#ifdef IS_MPI
  if(worldRank == 0 ){
#endif // is_mpi
    
 
    
    strcpy( outName, entry_plug->sampleName );
    
    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
  }

  sprintf( checkPointMsg,
           "Sucessfully opened output file for dumping.\n");
  MPIcheckPoint();
#endif // is_mpi
}

DumpWriter::~DumpWriter( ){

#ifdef IS_MPI
  if(worldRank == 0 ){
#endif // is_mpi

    outFile.close();

#ifdef IS_MPI
  }
#endif // is_mpi
}

void DumpWriter::writeDump( double currentTime ){
  
  const int BUFFERSIZE = 2000;
  char tempBuffer[BUFFERSIZE];
  char writeLine[BUFFERSIZE];

  int i;
  double q[4];
  DirectionalAtom* dAtom;
  int nAtoms = entry_plug->n_atoms;
  Atom** atoms = entry_plug->atoms;
    

#ifndef IS_MPI
    
  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++ ){
      

    sprintf( tempBuffer,
             "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
             atoms[i]->getType(),
             atoms[i]->getX(),
             atoms[i]->getY(),
             atoms[i]->getZ(),
             atoms[i]->get_vx(),
             atoms[i]->get_vy(),
             atoms[i]->get_vz());
    strcpy( writeLine, tempBuffer );

    if( atoms[i]->isDirectional() ){
        
      dAtom = (DirectionalAtom *)atoms[i];
      dAtom->getQ( q );
        
      sprintf( tempBuffer,
               "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
               q[0],
               q[1],
               q[2],
               q[3],
               dAtom->getJx(),
               dAtom->getJy(),
               dAtom->getJz());
      strcat( writeLine, tempBuffer );
    }
    else
      strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
      
    outFile << writeLine;
  }
  outFile.flush();

#else // is_mpi
  
  MPI_Status istatus[MPI_STATUS_SIZE];
  
  // write out header and node 0's coordinates
  
  if( worldRank == 0 ){
    outFile << mpiSim->getTotAtoms() << "\n";
    
    outFile << currentTime << "\t" 
            << entry_plug->box_x << "\t"
            << entry_plug->box_y << "\t"
            << entry_plug->box_z << "\n";
    
    for (i = 0 ; i < mpiPlug->nAtomsGlobal; i++ ) {
      // Get the Node number which has this molecule:
      
      which_node = AtomToProcMap[i];     
      
      if (which_node == mpiPlug->myNode) {
        
        sprintf( tempBuffer,
                 "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
                 atoms[i]->getType(),
                 atoms[i]->getX(),
                 atoms[i]->getY(),
                 atoms[i]->getZ(),
                 atoms[i]->get_vx(),
                 atoms[i]->get_vy(),
                 atoms[i]->get_vz());
        strcpy( writeLine, tempBuffer );
        
        if( atoms[i]->isDirectional() ){
          
          dAtom = (DirectionalAtom *)atoms[i];
          dAtom->getQ( q );
          
          sprintf( tempBuffer,
                   "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
                   q[0],
                   q[1],
                   q[2],
                   q[3],
                   dAtom->getJx(),
                   dAtom->getJy(),
                   dAtom->getJz());
          strcat( writeLine, tempBuffer );
        }
        else
          strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );       
        
      } else {
        
        MPI::COMM_WORLD.Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG);
        MPI::COMM_WORLD.Receive(writeLine, BUFFERSIZE, MPI_CHAR, which_node,
                                TAKE_THIS_TAG, istatus);
      }
      
      outFile << writeLine;
    }
    
    // kill everyone off:
    for (j = 0; j < mpiPlug->numberProcessors; j++) {
      MPI::COMM_WORLD.Send(GAME_OVER, 1, MPI_INT, j, TAKE_THIS_TAG);
    }

  } else {
    
    done = 0;
    while (!done) {
      MPI::COMM_WORLD.Receive(&which_atom, 1, MPI_INT, 0, 
                              TAKE_THIS_TAG, istatus);

      if (which_atom == GAME_OVER) {
        done=1;
        continue;
      } else {

        //format the line
        sprintf( tempBuffer,
                 "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
                 atoms[which_atom]->getType(),
                 atoms[which_atom]->getX(),
                 atoms[which_atom]->getY(),
                 atoms[which_atom]->getZ(),
                 atoms[which_atom]->get_vx(),
                 atoms[which_atom]->get_vy(),
                 atoms[which_atom]->get_vz()); // check here.
        strcpy( writeLine, tempBuffer );
          
        if( atoms[which_atom]->isDirectional() ){
            
          dAtom = (DirectionalAtom *)atoms[which_atom];
          dAtom->getQ( q );
            
          sprintf( tempBuffer,
                   "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
                   q[0],
                   q[1],
                   q[2],
                   q[3],
                   dAtom->getJx(),
                   dAtom->getJy(),
                   dAtom->getJz());
          strcat( writeLine, tempBuffer );
        }
        else
          strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
        
        MPI::COMM_WORLD.Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, 
                             TAKE_THIS_TAG);
      }
    }
  }  
  outFile.flush();
  sprintf( checkPointMsg,
           "Sucessfully took a dump.\n");
  MPIcheckPoint();
#endif // is_mpi
}

void DumpWriter::writeFinal(){
  
  char finalName[500];
  ofstream finalOut;
  
#ifdef IS_MPI
  if(worldRank == 0 ){
#endif // is_mpi
    
    strcpy( finalName, entry_plug->finalName );
    
    finalOut.open( finalName, ios::out | ios::trunc );
    if( !finalOut ){
      sprintf( painCave.errMsg,
               "Could not open \"%s\" for final dump output.\n",
               finalName );
      painCave.isFatal = 1;
      simError();
    }
    
    // finalOut.setf( ios::scientific );
    
#ifdef IS_MPI
  }
  
  sprintf(checkPointMsg,"Opened file for final configuration\n");
  MPIcheckPoint();  
  
#endif //is_mpi

  
#ifndef IS_MPI
    
  finalOut << nAtoms << "\n";
    
  finalOut << entry_plug->box_x << "\t"
           << entry_plug->box_y << "\t"
           << entry_plug->box_z << "\n";
    
  for( i=0; i<nAtoms; i++ ){
      
    sprintf( tempBuffer,
             "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
             atoms[i]->getType(),
             atoms[i]->getX(),
             atoms[i]->getY(),
             atoms[i]->getZ(),
             atoms[i]->get_vx(),
             atoms[i]->get_vy(),
             atoms[i]->get_vz());
    strcpy( writeLine, tempBuffer );

    if( atoms[i]->isDirectional() ){
        
      dAtom = (DirectionalAtom *)atoms[i];
      dAtom->getQ( q );
        
      sprintf( tempBuffer,
               "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
               q[0],
               q[1],
               q[2],
               q[3],
               dAtom->getJx(),
               dAtom->getJy(),
               dAtom->getJz());
      strcat( writeLine, tempBuffer );
    }
    else
      strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
      
    finalOut << writeLine;
  }
  finalOut.flush();
  finalOut.close();

#else // is_mpi
  
  MPI_Status istatus[MPI_STATUS_SIZE];
  
  // write out header and node 0's coordinates
  
  if( worldRank == 0 ){
    finalOut << mpiSim->getTotAtoms() << "\n";
    
    finalOut << entry_plug->box_x << "\t"
            << entry_plug->box_y << "\t"
            << entry_plug->box_z << "\n";
    
    for (i = 0 ; i < mpiPlug->nAtomsGlobal; i++ ) {
      // Get the Node number which has this molecule:
      
      which_node = AtomToProcMap[i];     
      
      if (which_node == mpiPlug->myNode) {
        
        sprintf( tempBuffer,
                 "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
                 atoms[i]->getType(),
                 atoms[i]->getX(),
                 atoms[i]->getY(),
                 atoms[i]->getZ(),
                 atoms[i]->get_vx(),
                 atoms[i]->get_vy(),
                 atoms[i]->get_vz());
        strcpy( writeLine, tempBuffer );
        
        if( atoms[i]->isDirectional() ){
          
          dAtom = (DirectionalAtom *)atoms[i];
          dAtom->getQ( q );
          
          sprintf( tempBuffer,
                   "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
                   q[0],
                   q[1],
                   q[2],
                   q[3],
                   dAtom->getJx(),
                   dAtom->getJy(),
                   dAtom->getJz());
          strcat( writeLine, tempBuffer );
        }
        else
          strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );       
        
      } else {
        
        MPI::COMM_WORLD.Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG);
        MPI::COMM_WORLD.Receive(writeLine, BUFFERSIZE, MPI_CHAR, which_node,
                                TAKE_THIS_TAG, istatus);
      }
      
      finalOut << writeLine;
    }
    
    // kill everyone off:
    for (j = 0; j < mpiPlug->numberProcessors; j++) {
      MPI::COMM_WORLD.Send(GAME_OVER, 1, MPI_INT, j, TAKE_THIS_TAG);
    }

  } else {
    
    done = 0;
    while (!done) {
      MPI::COMM_WORLD.Receive(&which_atom, 1, MPI_INT, 0, 
                              TAKE_THIS_TAG, istatus);

      if (which_atom == GAME_OVER) {
        done=1;
        continue;
      } else {

        //format the line
        sprintf( tempBuffer,
                 "%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
                 atoms[which_atom]->getType(),
                 atoms[which_atom]->getX(),
                 atoms[which_atom]->getY(),
                 atoms[which_atom]->getZ(),
                 atoms[which_atom]->get_vx(),
                 atoms[which_atom]->get_vy(),
                 atoms[which_atom]->get_vz()); // check here.
        strcpy( writeLine, tempBuffer );
          
        if( atoms[which_atom]->isDirectional() ){
            
          dAtom = (DirectionalAtom *)atoms[which_atom];
          dAtom->getQ( q );
            
          sprintf( tempBuffer,
                   "%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
                   q[0],
                   q[1],
                   q[2],
                   q[3],
                   dAtom->getJx(),
                   dAtom->getJy(),
                   dAtom->getJz());
          strcat( writeLine, tempBuffer );
        }
        else
          strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
        
        MPI::COMM_WORLD.Send(writeLine, BUFFERSIZE, MPI_CHAR, 0, 
                             TAKE_THIS_TAG);
      }
    }
  }  
  finalOut.flush();
  sprintf( checkPointMsg,
           "Sucessfully took a dump.\n");
  MPIcheckPoint();

  if( worldRank == 0 ) finalOut.close();    
#endif // is_mpi
}
Revision:	415
Committed:	Wed Mar 26 22:24:49 2003 UTC (21 years, 3 months ago) by gezelter
File size:	10340 byte(s)
Log Message:	Making DumpWriter less dependent on sequence of atoms on the other processors. Node 0 now fires potatoes at other processors to get them to send french fries back.
#	User	Rev	Content
1	mmeineke	377	#include <cstring>
2			#include <iostream>
3			#include <fstream>
4
5			#ifdef IS_MPI
6			#include <mpi.h>
7			#include "mpiSimulation.hpp"
8			#define TAKE_THIS_TAG 0
9			#endif //is_mpi
10
11			#include "ReadWrite.hpp"
12			#include "simError.h"
13
14	gezelter	415	#define GAME_OVER -1
15	mmeineke	377
16			DumpWriter::DumpWriter( SimInfo* the_entry_plug ){
17
18			entry_plug = the_entry_plug;
19
20			#ifdef IS_MPI
21			if(worldRank == 0 ){
22			#endif // is_mpi
23
24
25
26			strcpy( outName, entry_plug->sampleName );
27
28			outFile.open(outName, ios::out \| ios::trunc );
29
30			if( !outFile ){
31
32			sprintf( painCave.errMsg,
33			"Could not open \"%s\" for dump output.\n",
34			outName);
35			painCave.isFatal = 1;
36			simError();
37			}
38
39			//outFile.setf( ios::scientific );
40
41			#ifdef IS_MPI
42			}
43
44			sprintf( checkPointMsg,
45			"Sucessfully opened output file for dumping.\n");
46			MPIcheckPoint();
47			#endif // is_mpi
48			}
49
50			DumpWriter::~DumpWriter( ){
51
52			#ifdef IS_MPI
53			if(worldRank == 0 ){
54			#endif // is_mpi
55
56			outFile.close();
57
58			#ifdef IS_MPI
59			}
60			#endif // is_mpi
61			}
62
63			void DumpWriter::writeDump( double currentTime ){
64
65			const int BUFFERSIZE = 2000;
66			char tempBuffer[BUFFERSIZE];
67			char writeLine[BUFFERSIZE];
68
69			int i;
70			double q[4];
71			DirectionalAtom* dAtom;
72			int nAtoms = entry_plug->n_atoms;
73			Atom** atoms = entry_plug->atoms;
74
75
76			#ifndef IS_MPI
77
78			outFile << nAtoms << "\n";
79
80			outFile << currentTime << "\t"
81			<< entry_plug->box_x << "\t"
82			<< entry_plug->box_y << "\t"
83			<< entry_plug->box_z << "\n";
84
85			for( i=0; i<nAtoms; i++ ){
86
87
88			sprintf( tempBuffer,
89			"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
90			atoms[i]->getType(),
91			atoms[i]->getX(),
92			atoms[i]->getY(),
93			atoms[i]->getZ(),
94			atoms[i]->get_vx(),
95			atoms[i]->get_vy(),
96			atoms[i]->get_vz());
97			strcpy( writeLine, tempBuffer );
98
99			if( atoms[i]->isDirectional() ){
100
101			dAtom = (DirectionalAtom *)atoms[i];
102			dAtom->getQ( q );
103
104			sprintf( tempBuffer,
105			"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
106			q[0],
107			q[1],
108			q[2],
109			q[3],
110			dAtom->getJx(),
111			dAtom->getJy(),
112			dAtom->getJz());
113			strcat( writeLine, tempBuffer );
114			}
115			else
116			strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
117
118			outFile << writeLine;
119			}
120			outFile.flush();
121
122			#else // is_mpi
123	gezelter	415
124	mmeineke	377	MPI_Status istatus[MPI_STATUS_SIZE];
125	gezelter	415
126	mmeineke	377	// write out header and node 0's coordinates
127	gezelter	415
128	mmeineke	377	if( worldRank == 0 ){
129			outFile << mpiSim->getTotAtoms() << "\n";
130	gezelter	415
131	mmeineke	377	outFile << currentTime << "\t"
132			<< entry_plug->box_x << "\t"
133			<< entry_plug->box_y << "\t"
134			<< entry_plug->box_z << "\n";
135	gezelter	415
136			for (i = 0 ; i < mpiPlug->nAtomsGlobal; i++ ) {
137			// Get the Node number which has this molecule:
138	mmeineke	377
139	gezelter	415	which_node = AtomToProcMap[i];
140
141			if (which_node == mpiPlug->myNode) {
142
143			sprintf( tempBuffer,
144			"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
145			atoms[i]->getType(),
146			atoms[i]->getX(),
147			atoms[i]->getY(),
148			atoms[i]->getZ(),
149			atoms[i]->get_vx(),
150			atoms[i]->get_vy(),
151			atoms[i]->get_vz());
152			strcpy( writeLine, tempBuffer );
153	mmeineke	377
154	gezelter	415	if( atoms[i]->isDirectional() ){
155	mmeineke	377
156	gezelter	415	dAtom = (DirectionalAtom *)atoms[i];
157			dAtom->getQ( q );
158	mmeineke	377
159	gezelter	415	sprintf( tempBuffer,
160			"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
161			q[0],
162			q[1],
163			q[2],
164			q[3],
165			dAtom->getJx(),
166			dAtom->getJy(),
167			dAtom->getJz());
168			strcat( writeLine, tempBuffer );
169			}
170			else
171			strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
172
173			} else {
174
175			MPI::COMM_WORLD.Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG);
176			MPI::COMM_WORLD.Receive(writeLine, BUFFERSIZE, MPI_CHAR, which_node,
177			TAKE_THIS_TAG, istatus);
178	mmeineke	377	}
179	gezelter	415
180	mmeineke	377	outFile << writeLine;
181			}
182
183	gezelter	415	// kill everyone off:
184			for (j = 0; j < mpiPlug->numberProcessors; j++) {
185			MPI::COMM_WORLD.Send(GAME_OVER, 1, MPI_INT, j, TAKE_THIS_TAG);
186	mmeineke	377	}
187
188	gezelter	415	} else {
189
190			done = 0;
191			while (!done) {
192			MPI::COMM_WORLD.Receive(&which_atom, 1, MPI_INT, 0,
193			TAKE_THIS_TAG, istatus);
194	mmeineke	377
195	gezelter	415	if (which_atom == GAME_OVER) {
196			done=1;
197			continue;
198			} else {
199	mmeineke	377
200	gezelter	415	//format the line
201	mmeineke	377	sprintf( tempBuffer,
202			"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
203	gezelter	415	atoms[which_atom]->getType(),
204			atoms[which_atom]->getX(),
205			atoms[which_atom]->getY(),
206			atoms[which_atom]->getZ(),
207			atoms[which_atom]->get_vx(),
208			atoms[which_atom]->get_vy(),
209			atoms[which_atom]->get_vz()); // check here.
210	mmeineke	377	strcpy( writeLine, tempBuffer );
211
212	gezelter	415	if( atoms[which_atom]->isDirectional() ){
213	mmeineke	377
214	gezelter	415	dAtom = (DirectionalAtom *)atoms[which_atom];
215	mmeineke	377	dAtom->getQ( q );
216
217			sprintf( tempBuffer,
218			"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
219			q[0],
220			q[1],
221			q[2],
222			q[3],
223			dAtom->getJx(),
224			dAtom->getJy(),
225			dAtom->getJz());
226			strcat( writeLine, tempBuffer );
227			}
228			else
229			strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
230	gezelter	415
231			MPI::COMM_WORLD.Send(writeLine, BUFFERSIZE, MPI_CHAR, 0,
232			TAKE_THIS_TAG);
233	mmeineke	377	}
234			}
235	gezelter	415	}
236			outFile.flush();
237			sprintf( checkPointMsg,
238			"Sucessfully took a dump.\n");
239			MPIcheckPoint();
240	mmeineke	377	#endif // is_mpi
241			}
242
243			void DumpWriter::writeFinal(){
244
245			char finalName[500];
246			ofstream finalOut;
247
248			#ifdef IS_MPI
249			if(worldRank == 0 ){
250			#endif // is_mpi
251
252			strcpy( finalName, entry_plug->finalName );
253
254			finalOut.open( finalName, ios::out \| ios::trunc );
255			if( !finalOut ){
256			sprintf( painCave.errMsg,
257			"Could not open \"%s\" for final dump output.\n",
258			finalName );
259			painCave.isFatal = 1;
260			simError();
261			}
262
263			// finalOut.setf( ios::scientific );
264
265			#ifdef IS_MPI
266			}
267
268			sprintf(checkPointMsg,"Opened file for final configuration\n");
269			MPIcheckPoint();
270
271			#endif //is_mpi
272
273	gezelter	415
274	mmeineke	377	#ifndef IS_MPI
275
276			finalOut << nAtoms << "\n";
277
278			finalOut << entry_plug->box_x << "\t"
279			<< entry_plug->box_y << "\t"
280			<< entry_plug->box_z << "\n";
281
282			for( i=0; i<nAtoms; i++ ){
283
284			sprintf( tempBuffer,
285			"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
286			atoms[i]->getType(),
287			atoms[i]->getX(),
288			atoms[i]->getY(),
289			atoms[i]->getZ(),
290			atoms[i]->get_vx(),
291			atoms[i]->get_vy(),
292			atoms[i]->get_vz());
293			strcpy( writeLine, tempBuffer );
294
295			if( atoms[i]->isDirectional() ){
296
297			dAtom = (DirectionalAtom *)atoms[i];
298			dAtom->getQ( q );
299
300			sprintf( tempBuffer,
301			"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
302			q[0],
303			q[1],
304			q[2],
305			q[3],
306			dAtom->getJx(),
307			dAtom->getJy(),
308			dAtom->getJz());
309			strcat( writeLine, tempBuffer );
310			}
311			else
312			strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
313
314			finalOut << writeLine;
315			}
316			finalOut.flush();
317	gezelter	415	finalOut.close();
318	mmeineke	377
319			#else // is_mpi
320	gezelter	415
321	mmeineke	377	MPI_Status istatus[MPI_STATUS_SIZE];
322	gezelter	415
323	mmeineke	377	// write out header and node 0's coordinates
324	gezelter	415
325	mmeineke	377	if( worldRank == 0 ){
326			finalOut << mpiSim->getTotAtoms() << "\n";
327	gezelter	415
328	mmeineke	377	finalOut << entry_plug->box_x << "\t"
329	gezelter	415	<< entry_plug->box_y << "\t"
330			<< entry_plug->box_z << "\n";
331	mmeineke	377
332	gezelter	415	for (i = 0 ; i < mpiPlug->nAtomsGlobal; i++ ) {
333			// Get the Node number which has this molecule:
334	mmeineke	377
335	gezelter	415	which_node = AtomToProcMap[i];
336
337			if (which_node == mpiPlug->myNode) {
338
339			sprintf( tempBuffer,
340			"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
341			atoms[i]->getType(),
342			atoms[i]->getX(),
343			atoms[i]->getY(),
344			atoms[i]->getZ(),
345			atoms[i]->get_vx(),
346			atoms[i]->get_vy(),
347			atoms[i]->get_vz());
348			strcpy( writeLine, tempBuffer );
349	mmeineke	377
350	gezelter	415	if( atoms[i]->isDirectional() ){
351	mmeineke	377
352	gezelter	415	dAtom = (DirectionalAtom *)atoms[i];
353			dAtom->getQ( q );
354	mmeineke	377
355	gezelter	415	sprintf( tempBuffer,
356			"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
357			q[0],
358			q[1],
359			q[2],
360			q[3],
361			dAtom->getJx(),
362			dAtom->getJy(),
363			dAtom->getJz());
364			strcat( writeLine, tempBuffer );
365			}
366			else
367			strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
368
369			} else {
370
371			MPI::COMM_WORLD.Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG);
372			MPI::COMM_WORLD.Receive(writeLine, BUFFERSIZE, MPI_CHAR, which_node,
373			TAKE_THIS_TAG, istatus);
374	mmeineke	377	}
375	gezelter	415
376	mmeineke	377	finalOut << writeLine;
377			}
378
379	gezelter	415	// kill everyone off:
380			for (j = 0; j < mpiPlug->numberProcessors; j++) {
381			MPI::COMM_WORLD.Send(GAME_OVER, 1, MPI_INT, j, TAKE_THIS_TAG);
382	mmeineke	377	}
383
384	gezelter	415	} else {
385
386			done = 0;
387			while (!done) {
388			MPI::COMM_WORLD.Receive(&which_atom, 1, MPI_INT, 0,
389			TAKE_THIS_TAG, istatus);
390	mmeineke	377
391	gezelter	415	if (which_atom == GAME_OVER) {
392			done=1;
393			continue;
394			} else {
395	mmeineke	377
396	gezelter	415	//format the line
397	mmeineke	377	sprintf( tempBuffer,
398			"%s\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t",
399	gezelter	415	atoms[which_atom]->getType(),
400			atoms[which_atom]->getX(),
401			atoms[which_atom]->getY(),
402			atoms[which_atom]->getZ(),
403			atoms[which_atom]->get_vx(),
404			atoms[which_atom]->get_vy(),
405			atoms[which_atom]->get_vz()); // check here.
406	mmeineke	377	strcpy( writeLine, tempBuffer );
407
408	gezelter	415	if( atoms[which_atom]->isDirectional() ){
409	mmeineke	377
410	gezelter	415	dAtom = (DirectionalAtom *)atoms[which_atom];
411	mmeineke	377	dAtom->getQ( q );
412
413			sprintf( tempBuffer,
414			"%lf\t%lf\t%lf\t%lf\t%lf\t%lf\t%lf\n",
415			q[0],
416			q[1],
417			q[2],
418			q[3],
419			dAtom->getJx(),
420			dAtom->getJy(),
421			dAtom->getJz());
422			strcat( writeLine, tempBuffer );
423			}
424			else
425			strcat( writeLine, "0.0\t0.0\t0.0\t0.0\t0.0\t0.0\t0.0\n" );
426	gezelter	415
427			MPI::COMM_WORLD.Send(writeLine, BUFFERSIZE, MPI_CHAR, 0,
428			TAKE_THIS_TAG);
429	mmeineke	377	}
430			}
431	gezelter	415	}
432			finalOut.flush();
433			sprintf( checkPointMsg,
434			"Sucessfully took a dump.\n");
435			MPIcheckPoint();
436	mmeineke	377
437	gezelter	415	if( worldRank == 0 ) finalOut.close();
438	mmeineke	377	#endif // is_mpi
439			}