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root/group/trunk/OOPSE/libmdtools/InitializeFromFile.cpp
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Comparing trunk/OOPSE/libmdtools/InitializeFromFile.cpp (file contents):
Revision 419 by gezelter, Thu Mar 27 15:07:29 2003 UTC vs.
Revision 641 by mmeineke, Mon Jul 21 16:23:10 2003 UTC

# Line 13 | Line 13
13  
14   #ifdef IS_MPI
15   #include <mpi.h>
16 – #include <mpi++.h>
16   #include "mpiSimulation.hpp"
17 < #define TAKE_THIS_TAG 0
17 > #define TAKE_THIS_TAG_CHAR 0
18 > #define TAKE_THIS_TAG_INT 1
19 >
20 > namespace initFile{
21 >  void nodeZeroError( void );
22 >  void anonymousNodeDie( void );
23 > }
24 >
25 > using namespace initFile;
26 >
27   #endif // is_mpi
28  
29   InitializeFromFile :: InitializeFromFile( char *in_name ){
# Line 61 | Line 69 | void InitializeFromFile :: read_xyz( SimInfo* the_entr
69   }
70  
71  
72 < void InitializeFromFile :: read_xyz( SimInfo* the_entry_plug ){
72 > void InitializeFromFile :: readInit( SimInfo* the_simnfo ){
73  
74    int i, j, done, which_node, which_atom; // loop counter
75  
# Line 75 | Line 83 | void InitializeFromFile :: read_xyz( SimInfo* the_entr
83    char *eof_test; // ptr to see when we reach the end of the file
84    char *parseErr;
85    int procIndex;
86 +  double boxMat[9];
87 +  double theBoxMat3[3][3];
88  
89 <  entry_plug = the_entry_plug;
89 >  simnfo = the_simnfo;
90  
91  
92   #ifndef IS_MPI
# Line 91 | Line 101 | void InitializeFromFile :: read_xyz( SimInfo* the_entr
101  
102    n_atoms = atoi( read_buffer );
103  
104 <  Atom **atoms = entry_plug->atoms;
104 >  Atom **atoms = simnfo->atoms;
105    DirectionalAtom* dAtom;
106  
107 <  if( n_atoms != entry_plug->n_atoms ){
107 >  if( n_atoms != simnfo->n_atoms ){
108      sprintf( painCave.errMsg,
109               "Initialize from File error. %s n_atoms, %d, "
110               "does not match the BASS file's n_atoms, %d.\n",
111 <             c_in_name, n_atoms, entry_plug->n_atoms );
111 >             c_in_name, n_atoms, simnfo->n_atoms );
112      painCave.isFatal = 1;
113      simError();
114    }
115    
116 <  //read and toss the comment line
116 >  //read the box mat from the comment line
117    
118    eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file);
119    if(eof_test == NULL){
# Line 113 | Line 123 | void InitializeFromFile :: read_xyz( SimInfo* the_entr
123      simError();
124    }
125  
126 +  parseErr = parseBoxLine( read_buffer, boxMat );
127 +  if( parseErr != NULL ){
128 +    strcpy( painCave.errMsg, parseErr );
129 +    painCave.isFatal = 1;
130 +    simError();
131 +  }
132 +
133 +  for(i=0;i<3;i++)
134 +    for(j=0;j<3;j++) theBoxMat3[i][j] = boxMat[3*j+i];
135 +
136 +  simnfo->setBoxM( theBoxMat3 );
137 +
138 +
139    for( i=0; i < n_atoms; i++){
140      
141      eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file);
# Line 132 | Line 155 | void InitializeFromFile :: read_xyz( SimInfo* the_entr
155        strcpy( painCave.errMsg, parseErr );
156        painCave.isFatal = 1;
157        simError();
158 <    }    
158 >    }
159    }
160  
161  
162    // MPI Section of code..........
163   #else //IS_MPI
164  
165 <  MPI::Status istatus;
165 >  // first thing first, suspend fatalities.
166 >  painCave.isEventLoop = 1;
167 >
168 >  int myStatus; // 1 = wakeup & success; 0 = error; -1 = AllDone
169 >  int haveError;
170 >  
171 >  MPI_Status istatus;
172    int *AtomToProcMap = mpiSim->getAtomToProcMap();
173  
174 +  
175 +  haveError = 0;
176    if (worldRank == 0) {
177 +
178      eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file);
179      if( eof_test == NULL ){
180        sprintf( painCave.errMsg,
181                 "Error reading 1st line of %d \n ",c_in_name);
182 <      painCave.isFatal = 1;
182 >      haveError = 1;
183        simError();
184      }
185      
186      n_atoms = atoi( read_buffer );
187      
188 <    Atom **atoms = entry_plug->atoms;
188 >    Atom **atoms = simnfo->atoms;
189      DirectionalAtom* dAtom;
190  
191      // Check to see that the number of atoms in the intial configuration file is the
# Line 163 | Line 195 | void InitializeFromFile :: read_xyz( SimInfo* the_entr
195        sprintf( painCave.errMsg,
196                 "Initialize from File error. %s n_atoms, %d, "
197                 "does not match the BASS file's n_atoms, %d.\n",
198 <               c_in_name, n_atoms, entry_plug->n_atoms );
199 <      painCave.isFatal = 1;
198 >               c_in_name, n_atoms, simnfo->n_atoms );
199 >      haveError= 1;
200        simError();
201      }
202      
203 <    //read and toss the comment line
203 >    //read the boxMat from the comment line
204      
205      eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file);
206      if(eof_test == NULL){
207        sprintf( painCave.errMsg,
208                 "error in reading commment in %s\n", c_in_name);
209 <      painCave.isFatal = 1;
209 >      haveError = 1;
210        simError();
211      }
212 +    
213 +    parseErr = parseBoxLine( read_buffer, boxMat );
214 +    if( parseErr != NULL ){
215 +      strcpy( painCave.errMsg, parseErr );
216 +      haveError = 1;
217 +      simError();
218 +    }
219 +
220 +    MPI_Bcast(boxMat, 9, MPI_DOUBLE, 0, MPI_COMM_WORLD );
221    
222 +    if(haveError) nodeZeroError();
223  
224      for (i=0 ; i < mpiSim->getTotAtoms(); i++) {
225        
# Line 188 | Line 230 | void InitializeFromFile :: read_xyz( SimInfo* the_entr
230                  "natoms  = %d; index = %d\n"
231                  "error reading the line from the file.\n",
232                  c_in_name, n_atoms, i );
233 <        painCave.isFatal = 1;
233 >        haveError= 1;
234          simError();
235        }
236      
237 +      if(haveError) nodeZeroError();
238 +
239        // Get the Node number which wants this atom:
240        which_node = AtomToProcMap[i];    
241 <      if (which_node == mpiSim->getMyNode()) {
241 >      if (which_node == 0) {
242          parseErr = parseDumpLine( read_buffer, i );
243          if( parseErr != NULL ){
244            strcpy( painCave.errMsg, parseErr );
245 <          painCave.isFatal = 1;
245 >          haveError = 1;
246            simError();
247          }    
248 <      } else {
249 <        MPI::COMM_WORLD.Send(read_buffer, BUFFERSIZE, MPI_CHAR, which_node,
250 <                             TAKE_THIS_TAG);
251 <        MPI::COMM_WORLD.Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG);
248 >        if(haveError) nodeZeroError();
249 >      }
250 >      
251 >      else {
252 >      
253 >        myStatus = 1;
254 >        MPI_Send(&myStatus, 1, MPI_INT, which_node,
255 >                 TAKE_THIS_TAG_INT, MPI_COMM_WORLD);
256 >        MPI_Send(read_buffer, BUFFERSIZE, MPI_CHAR, which_node,
257 >                 TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD);
258 >        MPI_Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG_INT,
259 >                 MPI_COMM_WORLD);
260 >        MPI_Recv(&myStatus, 1, MPI_INT, which_node, TAKE_THIS_TAG_INT,
261 >                 MPI_COMM_WORLD, &istatus);
262 >        
263 >        if(!myStatus) nodeZeroError();
264        }
265      }
266 <    sprintf(read_buffer, "GAMEOVER");
266 >    myStatus = -1;
267      for (j = 0; j < mpiSim->getNumberProcessors(); j++) {      
268 <      MPI::COMM_WORLD.Send(read_buffer, BUFFERSIZE, MPI_CHAR, j,
269 <                           TAKE_THIS_TAG);
268 >      MPI_Send( &myStatus, 1, MPI_INT, j,
269 >                TAKE_THIS_TAG_INT, MPI_COMM_WORLD);
270      }
271      
272    } else {
273      
274 +    MPI_Bcast(boxMat, 9, MPI_DOUBLE, 0, MPI_COMM_WORLD);
275 +
276      done = 0;
277      while (!done) {
278 <      MPI::COMM_WORLD.Recv(read_buffer, BUFFERSIZE, MPI_CHAR, 0,
279 <                           TAKE_THIS_TAG, istatus);
280 <      if (strcmp(read_buffer, "GAMEOVER")) {
281 <        done = 1;
282 <        continue;
283 <      } else {
284 <        MPI::COMM_WORLD.Recv(&which_atom, 1, MPI_INT, 0,
285 <                             TAKE_THIS_TAG, istatus);
286 <        
287 <        parseErr = parseDumpLine( read_buffer, which_atom );
288 <        if( parseErr != NULL ){
289 <          strcpy( painCave.errMsg, parseErr );
290 <          painCave.isFatal = 1;
291 <          simError();
292 <        }
278 >
279 >      MPI_Recv(&myStatus, 1, MPI_INT, 0,
280 >               TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus);
281 >      
282 >      if(!myStatus) anonymousNodeDie();
283 >      
284 >      if(myStatus < 0) break;
285 >
286 >      MPI_Recv(read_buffer, BUFFERSIZE, MPI_CHAR, 0,
287 >               TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD, &istatus);
288 >      MPI_Recv(&which_atom, 1, MPI_INT, 0,
289 >               TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus);
290 >      
291 >      myStatus = 1;
292 >      parseErr = parseDumpLine( read_buffer, which_atom );
293 >      if( parseErr != NULL ){
294 >        strcpy( painCave.errMsg, parseErr );
295 >        myStatus = 0;;
296 >        simError();
297        }
298 +      
299 +      MPI_Send( &myStatus, 1, MPI_INT, 0,
300 +                TAKE_THIS_TAG_INT, MPI_COMM_WORLD);
301 +      
302      }
303    }
304 <        
304 >    
305 > // last  thing last, enable  fatalities.
306 >  painCave.isEventLoop = 0;
307 >
308 >  for(i=0;i<3;i++)
309 >    for(j=0;j<3;j++) theBoxMat3[i][j] = boxMat[3*j+i];
310 >
311 >  simnfo->setBoxM( theBoxMat3 );
312 >
313 >  
314   #endif
315   }
316  
# Line 249 | Line 324 | char* InitializeFromFile::parseDumpLine(char* readLine
324    double jx, jy, jz; // angular velocity placeholders;
325    double qSqr, qLength; // needed to normalize the quaternion vector.
326    
327 <  Atom **atoms = entry_plug->atoms;
327 >  Atom **atoms = simnfo->atoms;
328    DirectionalAtom* dAtom;
329    
330    int j, n_atoms, atomIndex;
# Line 268 | Line 343 | char* InitializeFromFile::parseDumpLine(char* readLine
343      return strdup( painCave.errMsg );
344    }  
345   #else
346 <  n_atoms = entry_plug->n_atoms;
346 >  n_atoms = simnfo->n_atoms;
347    atomIndex = globalIndex;
348   #endif // is_mpi
349  
# Line 462 | Line 537 | char* InitializeFromFile::parseDumpLine(char* readLine
537  
538    return NULL;
539   }
540 +
541 +
542 + char* InitializeFromFile::parseBoxLine(char* readLine, double boxMat[9]){
543 +
544 +  char *foo; // the pointer to the current string token
545 +  int j;
546 +
547 +  // set the string tokenizer
548 +  
549 +  foo = strtok(readLine, " ,;\t");
550 +  // set the timeToken.
551 +
552 +  if(foo == NULL){
553 +    sprintf( painCave.errMsg,
554 +             "error in reading Time from %s\n",
555 +             c_in_name );
556 +    return strdup( painCave.errMsg );
557 +  }
558 +  simnfo->currentTime = atof( foo );
559 +
560 +  // get the Hx vector
561 +
562 +  foo = strtok(NULL, " ,;\t");
563 +  if(foo == NULL){
564 +    sprintf( painCave.errMsg,
565 +             "error in reading Hx[0] from %s\n",
566 +             c_in_name );
567 +    return strdup( painCave.errMsg );
568 +  }
569 +  boxMat[0] = atof( foo );
570 +  
571 +  foo = strtok(NULL, " ,;\t");
572 +  if(foo == NULL){
573 +    sprintf( painCave.errMsg,
574 +             "error in reading Hx[1] from %s\n",
575 +             c_in_name );
576 +    return strdup( painCave.errMsg );
577 +  }
578 +  boxMat[1] = atof( foo );
579 +    
580 +  foo = strtok(NULL, " ,;\t");
581 +  if(foo == NULL){
582 +    sprintf( painCave.errMsg,
583 +             "error in reading Hx[2] from %s\n",
584 +             c_in_name );
585 +    return strdup( painCave.errMsg );
586 +  }
587 +  boxMat[2] = atof( foo );    
588 +
589 +  // get the Hy vector
590 +
591 +  foo = strtok(NULL, " ,;\t");
592 +  if(foo == NULL){
593 +    sprintf( painCave.errMsg,
594 +             "error in reading Hy[0] from %s\n",
595 +             c_in_name );
596 +    return strdup( painCave.errMsg );
597 +  }
598 +  boxMat[3] = atof( foo );
599 +  
600 +  foo = strtok(NULL, " ,;\t");
601 +  if(foo == NULL){
602 +    sprintf( painCave.errMsg,
603 +             "error in reading Hy[1] from %s\n",
604 +             c_in_name );
605 +    return strdup( painCave.errMsg );
606 +  }
607 +  boxMat[4] = atof( foo );
608 +    
609 +  foo = strtok(NULL, " ,;\t");
610 +  if(foo == NULL){
611 +    sprintf( painCave.errMsg,
612 +             "error in reading Hy[2] from %s\n",
613 +             c_in_name );
614 +    return strdup( painCave.errMsg );
615 +  }
616 +  boxMat[5] = atof( foo );    
617 +
618 +  // get the Hz vector
619 +
620 +  foo = strtok(NULL, " ,;\t");
621 +  if(foo == NULL){
622 +    sprintf( painCave.errMsg,
623 +             "error in reading Hz[0] from %s\n",
624 +             c_in_name );
625 +    return strdup( painCave.errMsg );
626 +  }
627 +  boxMat[6] = atof( foo );
628 +  
629 +  foo = strtok(NULL, " ,;\t");
630 +  if(foo == NULL){
631 +    sprintf( painCave.errMsg,
632 +             "error in reading Hz[1] from %s\n",
633 +             c_in_name );
634 +    return strdup( painCave.errMsg );
635 +  }
636 +  boxMat[7] = atof( foo );
637 +    
638 +  foo = strtok(NULL, " ,;\t");
639 +  if(foo == NULL){
640 +    sprintf( painCave.errMsg,
641 +             "error in reading Hz[2] from %s\n",
642 +             c_in_name );
643 +    return strdup( painCave.errMsg );
644 +  }
645 +  boxMat[8] = atof( foo );    
646 +
647 +  return NULL;
648 + }
649 +
650 +
651 + #ifdef IS_MPI
652 +
653 + // a couple of functions to let us escape the read loop
654 +
655 + void initFile::nodeZeroError( void ){
656 +  int j, myStatus;
657 +  
658 +  myStatus = 0;
659 +  for (j = 0; j < mpiSim->getNumberProcessors(); j++) {      
660 +    MPI_Send( &myStatus, 1, MPI_INT, j,
661 +              TAKE_THIS_TAG_INT, MPI_COMM_WORLD);
662 +  }  
663 +  
664 +
665 +  MPI_Finalize();
666 +  exit (0);
667 +  
668 + }
669 +
670 + void initFile::anonymousNodeDie( void ){
671 +
672 +  MPI_Finalize();
673 +  exit (0);
674 + }
675 +
676 + #endif //is_mpi

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