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root/group/branches/no-template-branch/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 690 by mmeineke, Tue Aug 12 21:44:06 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 ){
29 > InitializeFromFile::InitializeFromFile( char *in_name ){
30 >
31   #ifdef IS_MPI
32    if (worldRank == 0) {
33   #endif
# Line 40 | Line 49 | InitializeFromFile :: InitializeFromFile( char *in_nam
49    return;  
50   }
51  
52 < InitializeFromFile :: ~InitializeFromFile( ){
52 > InitializeFromFile::~InitializeFromFile( ){
53   #ifdef IS_MPI
54    if (worldRank == 0) {
55   #endif
# Line 61 | Line 70 | InitializeFromFile :: ~InitializeFromFile( ){
70   }
71  
72  
73 < void InitializeFromFile :: read_xyz( SimInfo* the_entry_plug ){
73 > void InitializeFromFile :: readInit( SimInfo* the_simnfo ){
74  
75    int i, j, done, which_node, which_atom; // loop counter
76  
# Line 75 | Line 84 | void InitializeFromFile :: read_xyz( SimInfo* the_entr
84    char *eof_test; // ptr to see when we reach the end of the file
85    char *parseErr;
86    int procIndex;
87 +  double currTime;
88 +  double boxMat[9];
89 +  double theBoxMat3[3][3];
90  
91 <  entry_plug = the_entry_plug;
91 >  simnfo = the_simnfo;
92  
93  
94   #ifndef IS_MPI
# Line 91 | Line 103 | void InitializeFromFile :: read_xyz( SimInfo* the_entr
103  
104    n_atoms = atoi( read_buffer );
105  
106 <  Atom **atoms = entry_plug->atoms;
106 >  Atom **atoms = simnfo->atoms;
107    DirectionalAtom* dAtom;
108  
109 <  if( n_atoms != entry_plug->n_atoms ){
109 >  if( n_atoms != simnfo->n_atoms ){
110      sprintf( painCave.errMsg,
111               "Initialize from File error. %s n_atoms, %d, "
112               "does not match the BASS file's n_atoms, %d.\n",
113 <             c_in_name, n_atoms, entry_plug->n_atoms );
113 >             c_in_name, n_atoms, simnfo->n_atoms );
114      painCave.isFatal = 1;
115      simError();
116    }
117    
118 <  //read and toss the comment line
118 >  //read the box mat from the comment line
119    
120    eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file);
121    if(eof_test == NULL){
# Line 113 | Line 125 | void InitializeFromFile :: read_xyz( SimInfo* the_entr
125      simError();
126    }
127  
128 +  parseErr = parseBoxLine( read_buffer, boxMat, currTime );
129 +  if( parseErr != NULL ){
130 +    strcpy( painCave.errMsg, parseErr );
131 +    painCave.isFatal = 1;
132 +    simError();
133 +  }
134 +
135 +  for(i=0;i<3;i++)
136 +    for(j=0;j<3;j++) theBoxMat3[i][j] = boxMat[3*j+i];
137 +
138 +  simnfo->setBoxM( theBoxMat3 );
139 +  simnfo->setTime( currTime );
140 +
141 +
142    for( i=0; i < n_atoms; i++){
143      
144      eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file);
# Line 132 | Line 158 | void InitializeFromFile :: read_xyz( SimInfo* the_entr
158        strcpy( painCave.errMsg, parseErr );
159        painCave.isFatal = 1;
160        simError();
161 <    }    
161 >    }
162    }
163  
164  
165    // MPI Section of code..........
166   #else //IS_MPI
167  
168 <  MPI::Status istatus;
168 >  // first thing first, suspend fatalities.
169 >  painCave.isEventLoop = 1;
170 >
171 >  int myStatus; // 1 = wakeup & success; 0 = error; -1 = AllDone
172 >  int haveError;
173 >  
174 >  MPI_Status istatus;
175    int *AtomToProcMap = mpiSim->getAtomToProcMap();
176  
177 +  
178 +  haveError = 0;
179    if (worldRank == 0) {
180 +
181      eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file);
182      if( eof_test == NULL ){
183        sprintf( painCave.errMsg,
184                 "Error reading 1st line of %d \n ",c_in_name);
185 <      painCave.isFatal = 1;
185 >      haveError = 1;
186        simError();
187      }
188      
189      n_atoms = atoi( read_buffer );
190      
191 <    Atom **atoms = entry_plug->atoms;
191 >    Atom **atoms = simnfo->atoms;
192      DirectionalAtom* dAtom;
193  
194      // Check to see that the number of atoms in the intial configuration file is the
# Line 163 | Line 198 | void InitializeFromFile :: read_xyz( SimInfo* the_entr
198        sprintf( painCave.errMsg,
199                 "Initialize from File error. %s n_atoms, %d, "
200                 "does not match the BASS file's n_atoms, %d.\n",
201 <               c_in_name, n_atoms, entry_plug->n_atoms );
202 <      painCave.isFatal = 1;
201 >               c_in_name, n_atoms, simnfo->n_atoms );
202 >      haveError= 1;
203        simError();
204      }
205      
206 <    //read and toss the comment line
206 >    //read the boxMat from the comment line
207      
208      eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file);
209      if(eof_test == NULL){
210        sprintf( painCave.errMsg,
211                 "error in reading commment in %s\n", c_in_name);
212 <      painCave.isFatal = 1;
212 >      haveError = 1;
213        simError();
214      }
215 +    
216 +    parseErr = parseBoxLine( read_buffer, boxMat, currTime );
217 +    if( parseErr != NULL ){
218 +      strcpy( painCave.errMsg, parseErr );
219 +      haveError = 1;
220 +      simError();
221 +    }
222 +
223 +    MPI_Bcast(boxMat, 9, MPI_DOUBLE, 0, MPI_COMM_WORLD );
224 +    MPI_Bcast(&currTime, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD );
225    
226 +    if(haveError) nodeZeroError();
227  
228      for (i=0 ; i < mpiSim->getTotAtoms(); i++) {
229        
# Line 188 | Line 234 | void InitializeFromFile :: read_xyz( SimInfo* the_entr
234                  "natoms  = %d; index = %d\n"
235                  "error reading the line from the file.\n",
236                  c_in_name, n_atoms, i );
237 <        painCave.isFatal = 1;
237 >        haveError= 1;
238          simError();
239        }
240      
241 +      if(haveError) nodeZeroError();
242 +
243        // Get the Node number which wants this atom:
244        which_node = AtomToProcMap[i];    
245 <      if (which_node == mpiSim->getMyNode()) {
245 >      if (which_node == 0) {
246          parseErr = parseDumpLine( read_buffer, i );
247          if( parseErr != NULL ){
248            strcpy( painCave.errMsg, parseErr );
249 <          painCave.isFatal = 1;
249 >          haveError = 1;
250            simError();
251          }    
252 <      } else {
253 <        MPI::COMM_WORLD.Send(read_buffer, BUFFERSIZE, MPI_CHAR, which_node,
254 <                             TAKE_THIS_TAG);
255 <        MPI::COMM_WORLD.Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG);
252 >        if(haveError) nodeZeroError();
253 >      }
254 >      
255 >      else {
256 >      
257 >        myStatus = 1;
258 >        MPI_Send(&myStatus, 1, MPI_INT, which_node,
259 >                 TAKE_THIS_TAG_INT, MPI_COMM_WORLD);
260 >        MPI_Send(read_buffer, BUFFERSIZE, MPI_CHAR, which_node,
261 >                 TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD);
262 >        MPI_Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG_INT,
263 >                 MPI_COMM_WORLD);
264 >        MPI_Recv(&myStatus, 1, MPI_INT, which_node, TAKE_THIS_TAG_INT,
265 >                 MPI_COMM_WORLD, &istatus);
266 >        
267 >        if(!myStatus) nodeZeroError();
268        }
269      }
270 <    sprintf(read_buffer, "GAMEOVER");
270 >    myStatus = -1;
271      for (j = 0; j < mpiSim->getNumberProcessors(); j++) {      
272 <      MPI::COMM_WORLD.Send(read_buffer, BUFFERSIZE, MPI_CHAR, j,
273 <                           TAKE_THIS_TAG);
272 >      MPI_Send( &myStatus, 1, MPI_INT, j,
273 >                TAKE_THIS_TAG_INT, MPI_COMM_WORLD);
274      }
275      
276    } else {
277      
278 +    MPI_Bcast(boxMat, 9, MPI_DOUBLE, 0, MPI_COMM_WORLD);
279 +    MPI_Bcast(&currTime, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD);
280 +
281      done = 0;
282      while (!done) {
283 <      MPI::COMM_WORLD.Recv(read_buffer, BUFFERSIZE, MPI_CHAR, 0,
284 <                           TAKE_THIS_TAG, istatus);
285 <      if (strcmp(read_buffer, "GAMEOVER")) {
286 <        done = 1;
287 <        continue;
288 <      } else {
289 <        MPI::COMM_WORLD.Recv(&which_atom, 1, MPI_INT, 0,
290 <                             TAKE_THIS_TAG, istatus);
291 <        
292 <        parseErr = parseDumpLine( read_buffer, which_atom );
293 <        if( parseErr != NULL ){
294 <          strcpy( painCave.errMsg, parseErr );
295 <          painCave.isFatal = 1;
296 <          simError();
297 <        }
283 >
284 >      MPI_Recv(&myStatus, 1, MPI_INT, 0,
285 >               TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus);
286 >      
287 >      if(!myStatus) anonymousNodeDie();
288 >      
289 >      if(myStatus < 0) break;
290 >
291 >      MPI_Recv(read_buffer, BUFFERSIZE, MPI_CHAR, 0,
292 >               TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD, &istatus);
293 >      MPI_Recv(&which_atom, 1, MPI_INT, 0,
294 >               TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus);
295 >      
296 >      myStatus = 1;
297 >      parseErr = parseDumpLine( read_buffer, which_atom );
298 >      if( parseErr != NULL ){
299 >        strcpy( painCave.errMsg, parseErr );
300 >        myStatus = 0;;
301 >        simError();
302        }
303 +      
304 +      MPI_Send( &myStatus, 1, MPI_INT, 0,
305 +                TAKE_THIS_TAG_INT, MPI_COMM_WORLD);
306 +      
307      }
308    }
309 <        
309 >    
310 > // last  thing last, enable  fatalities.
311 >  painCave.isEventLoop = 0;
312 >
313 >  for(i=0;i<3;i++)
314 >    for(j=0;j<3;j++) theBoxMat3[i][j] = boxMat[3*j+i];
315 >
316 >  simnfo->setBoxM( theBoxMat3 );
317 >  simnfo->setTime( currTime );
318 >
319 >  
320   #endif
321   }
322  
# Line 243 | Line 324 | char* InitializeFromFile::parseDumpLine(char* readLine
324  
325    char *foo; // the pointer to the current string token
326    
327 <  double rx, ry, rz; // position place holders
328 <  double vx, vy, vz; // velocity placeholders
327 >  double pos[3]; // position place holders
328 >  double vel[3]; // velocity placeholders
329    double q[4]; // the quaternions
330    double jx, jy, jz; // angular velocity placeholders;
331    double qSqr, qLength; // needed to normalize the quaternion vector.
332    
333 <  Atom **atoms = entry_plug->atoms;
333 >  Atom **atoms = simnfo->atoms;
334    DirectionalAtom* dAtom;
335    
336    int j, n_atoms, atomIndex;
# Line 268 | Line 349 | char* InitializeFromFile::parseDumpLine(char* readLine
349      return strdup( painCave.errMsg );
350    }  
351   #else
352 <  n_atoms = entry_plug->n_atoms;
352 >  n_atoms = simnfo->n_atoms;
353    atomIndex = globalIndex;
354   #endif // is_mpi
355  
# Line 297 | Line 378 | char* InitializeFromFile::parseDumpLine(char* readLine
378               c_in_name, n_atoms, atomIndex );
379      return strdup( painCave.errMsg );
380    }
381 <  rx = atof( foo );
381 >  pos[0] = atof( foo );
382    
383    foo = strtok(NULL, " ,;\t");
384    if(foo == NULL){
# Line 307 | Line 388 | char* InitializeFromFile::parseDumpLine(char* readLine
388               c_in_name, n_atoms, atomIndex );
389      return strdup( painCave.errMsg );
390    }
391 <  ry = atof( foo );
391 >  pos[1] = atof( foo );
392      
393    foo = strtok(NULL, " ,;\t");
394    if(foo == NULL){
# Line 317 | Line 398 | char* InitializeFromFile::parseDumpLine(char* readLine
398               c_in_name, n_atoms, atomIndex );
399      return strdup( painCave.errMsg );
400    }
401 <  rz = atof( foo );    
401 >  pos[2] = atof( foo );    
402  
403  
404    // get the velocities
# Line 330 | Line 411 | char* InitializeFromFile::parseDumpLine(char* readLine
411               c_in_name, n_atoms, atomIndex );
412      return strdup( painCave.errMsg );
413    }
414 <  vx = atof( foo );
414 >  vel[0] = atof( foo );
415      
416    foo = strtok(NULL, " ,;\t");
417    if(foo == NULL){
# Line 340 | Line 421 | char* InitializeFromFile::parseDumpLine(char* readLine
421               c_in_name, n_atoms, atomIndex );
422      return strdup( painCave.errMsg );
423    }
424 <  vy = atof( foo );
424 >  vel[1] = atof( foo );
425      
426    foo = strtok(NULL, " ,;\t");
427    if(foo == NULL){
# Line 350 | Line 431 | char* InitializeFromFile::parseDumpLine(char* readLine
431               c_in_name, n_atoms, atomIndex );
432      return strdup( painCave.errMsg );
433    }
434 <  vz = atof( foo );
434 >  vel[2] = atof( foo );
435      
436      
437    // get the quaternions
# Line 452 | Line 533 | char* InitializeFromFile::parseDumpLine(char* readLine
533      
534    // add the positions and velocities to the atom
535      
536 <  atoms[atomIndex]->setX( rx );
537 <  atoms[atomIndex]->setY( ry );
457 <  atoms[atomIndex]->setZ( rz );
458 <    
459 <  atoms[atomIndex]->set_vx( vx );
460 <  atoms[atomIndex]->set_vy( vy );
461 <  atoms[atomIndex]->set_vz( vz );
536 >  atoms[atomIndex]->setPos( pos );
537 >  atoms[atomIndex]->setVel( vel );
538  
539    return NULL;
540   }
541 +
542 +
543 + char* InitializeFromFile::parseBoxLine(char* readLine, double boxMat[9],
544 +                                       double &time ){
545 +
546 +  char *foo; // the pointer to the current string token
547 +  int j;
548 +
549 +  // set the string tokenizer
550 +  
551 +  foo = strtok(readLine, " ,;\t");
552 +  // set the timeToken.
553 +
554 +  if(foo == NULL){
555 +    sprintf( painCave.errMsg,
556 +             "error in reading Time from %s\n",
557 +             c_in_name );
558 +    return strdup( painCave.errMsg );
559 +  }
560 +  time = atof( foo );
561 +
562 +  // get the Hx vector
563 +
564 +  foo = strtok(NULL, " ,;\t");
565 +  if(foo == NULL){
566 +    sprintf( painCave.errMsg,
567 +             "error in reading Hx[0] from %s\n",
568 +             c_in_name );
569 +    return strdup( painCave.errMsg );
570 +  }
571 +  boxMat[0] = atof( foo );
572 +  
573 +  foo = strtok(NULL, " ,;\t");
574 +  if(foo == NULL){
575 +    sprintf( painCave.errMsg,
576 +             "error in reading Hx[1] from %s\n",
577 +             c_in_name );
578 +    return strdup( painCave.errMsg );
579 +  }
580 +  boxMat[1] = atof( foo );
581 +    
582 +  foo = strtok(NULL, " ,;\t");
583 +  if(foo == NULL){
584 +    sprintf( painCave.errMsg,
585 +             "error in reading Hx[2] from %s\n",
586 +             c_in_name );
587 +    return strdup( painCave.errMsg );
588 +  }
589 +  boxMat[2] = atof( foo );    
590 +
591 +  // get the Hy vector
592 +
593 +  foo = strtok(NULL, " ,;\t");
594 +  if(foo == NULL){
595 +    sprintf( painCave.errMsg,
596 +             "error in reading Hy[0] from %s\n",
597 +             c_in_name );
598 +    return strdup( painCave.errMsg );
599 +  }
600 +  boxMat[3] = atof( foo );
601 +  
602 +  foo = strtok(NULL, " ,;\t");
603 +  if(foo == NULL){
604 +    sprintf( painCave.errMsg,
605 +             "error in reading Hy[1] from %s\n",
606 +             c_in_name );
607 +    return strdup( painCave.errMsg );
608 +  }
609 +  boxMat[4] = atof( foo );
610 +    
611 +  foo = strtok(NULL, " ,;\t");
612 +  if(foo == NULL){
613 +    sprintf( painCave.errMsg,
614 +             "error in reading Hy[2] from %s\n",
615 +             c_in_name );
616 +    return strdup( painCave.errMsg );
617 +  }
618 +  boxMat[5] = atof( foo );    
619 +
620 +  // get the Hz vector
621 +
622 +  foo = strtok(NULL, " ,;\t");
623 +  if(foo == NULL){
624 +    sprintf( painCave.errMsg,
625 +             "error in reading Hz[0] from %s\n",
626 +             c_in_name );
627 +    return strdup( painCave.errMsg );
628 +  }
629 +  boxMat[6] = atof( foo );
630 +  
631 +  foo = strtok(NULL, " ,;\t");
632 +  if(foo == NULL){
633 +    sprintf( painCave.errMsg,
634 +             "error in reading Hz[1] from %s\n",
635 +             c_in_name );
636 +    return strdup( painCave.errMsg );
637 +  }
638 +  boxMat[7] = atof( foo );
639 +    
640 +  foo = strtok(NULL, " ,;\t");
641 +  if(foo == NULL){
642 +    sprintf( painCave.errMsg,
643 +             "error in reading Hz[2] from %s\n",
644 +             c_in_name );
645 +    return strdup( painCave.errMsg );
646 +  }
647 +  boxMat[8] = atof( foo );    
648 +
649 +  return NULL;
650 + }
651 +
652 +
653 + #ifdef IS_MPI
654 +
655 + // a couple of functions to let us escape the read loop
656 +
657 + void initFile::nodeZeroError( void ){
658 +  int j, myStatus;
659 +  
660 +  myStatus = 0;
661 +  for (j = 0; j < mpiSim->getNumberProcessors(); j++) {      
662 +    MPI_Send( &myStatus, 1, MPI_INT, j,
663 +              TAKE_THIS_TAG_INT, MPI_COMM_WORLD);
664 +  }  
665 +  
666 +
667 +  MPI_Finalize();
668 +  exit (0);
669 +  
670 + }
671 +
672 + void initFile::anonymousNodeDie( void ){
673 +
674 +  MPI_Finalize();
675 +  exit (0);
676 + }
677 +
678 + #endif //is_mpi

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