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root/group/trunk/OOPSE/libmdtools/InitializeFromFile.cpp
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Comparing trunk/OOPSE/libmdtools/InitializeFromFile.cpp (file contents):
Revision 447 by mmeineke, Thu Apr 3 20:21:54 2003 UTC vs.
Revision 590 by mmeineke, Thu Jul 10 22:15:53 2003 UTC

# Line 69 | Line 69 | void InitializeFromFile :: read_xyz( SimInfo* the_entr
69   }
70  
71  
72 < void InitializeFromFile :: read_xyz( SimInfo* the_entry_plug ){
72 > void InitializeFromFile :: read_xyz( SimInfo* the_simnfo ){
73  
74    int i, j, done, which_node, which_atom; // loop counter
75  
# Line 83 | 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 99 | 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 121 | 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 140 | 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  
# Line 170 | Line 185 | void InitializeFromFile :: read_xyz( SimInfo* the_entr
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 180 | 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 );
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 <      haveError= 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  
# Line 247 | Line 271 | void InitializeFromFile :: read_xyz( SimInfo* the_entr
271      
272    } else {
273      
274 +    MPI_Bcast(boxMat, 9, MPI_DOUBLE, 0, MPI_COMM_WORLD);
275 +
276      done = 0;
277      while (!done) {
278  
# Line 278 | Line 304 | void InitializeFromFile :: read_xyz( SimInfo* the_entr
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   }
# Line 292 | 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 311 | 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 502 | Line 534 | char* InitializeFromFile::parseDumpLine(char* readLine
534    atoms[atomIndex]->set_vx( vx );
535    atoms[atomIndex]->set_vy( vy );
536    atoms[atomIndex]->set_vz( vz );
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 +  // ignore the first token which is the time stamp.
551 +
552 +
553 +  // get the Hx vector
554 +
555 +  foo = strtok(NULL, " ,;\t");
556 +  if(foo == NULL){
557 +    sprintf( painCave.errMsg,
558 +             "error in reading Hx[0] from %s\n",
559 +             c_in_name );
560 +    return strdup( painCave.errMsg );
561 +  }
562 +  boxMat[0] = atof( foo );
563 +  
564 +  foo = strtok(NULL, " ,;\t");
565 +  if(foo == NULL){
566 +    sprintf( painCave.errMsg,
567 +             "error in reading Hx[1] from %s\n",
568 +             c_in_name );
569 +    return strdup( painCave.errMsg );
570 +  }
571 +  boxMat[1] = atof( foo );
572 +    
573 +  foo = strtok(NULL, " ,;\t");
574 +  if(foo == NULL){
575 +    sprintf( painCave.errMsg,
576 +             "error in reading Hx[2] from %s\n",
577 +             c_in_name );
578 +    return strdup( painCave.errMsg );
579 +  }
580 +  boxMat[2] = atof( foo );    
581  
582 +  // get the Hy vector
583 +
584 +  foo = strtok(NULL, " ,;\t");
585 +  if(foo == NULL){
586 +    sprintf( painCave.errMsg,
587 +             "error in reading Hy[0] from %s\n",
588 +             c_in_name );
589 +    return strdup( painCave.errMsg );
590 +  }
591 +  boxMat[3] = atof( foo );
592 +  
593 +  foo = strtok(NULL, " ,;\t");
594 +  if(foo == NULL){
595 +    sprintf( painCave.errMsg,
596 +             "error in reading Hy[1] from %s\n",
597 +             c_in_name );
598 +    return strdup( painCave.errMsg );
599 +  }
600 +  boxMat[4] = atof( foo );
601 +    
602 +  foo = strtok(NULL, " ,;\t");
603 +  if(foo == NULL){
604 +    sprintf( painCave.errMsg,
605 +             "error in reading Hy[2] from %s\n",
606 +             c_in_name );
607 +    return strdup( painCave.errMsg );
608 +  }
609 +  boxMat[5] = atof( foo );    
610 +
611 +  // get the Hz vector
612 +
613 +  foo = strtok(NULL, " ,;\t");
614 +  if(foo == NULL){
615 +    sprintf( painCave.errMsg,
616 +             "error in reading Hz[0] from %s\n",
617 +             c_in_name );
618 +    return strdup( painCave.errMsg );
619 +  }
620 +  boxMat[6] = atof( foo );
621 +  
622 +  foo = strtok(NULL, " ,;\t");
623 +  if(foo == NULL){
624 +    sprintf( painCave.errMsg,
625 +             "error in reading Hz[1] from %s\n",
626 +             c_in_name );
627 +    return strdup( painCave.errMsg );
628 +  }
629 +  boxMat[7] = atof( foo );
630 +    
631 +  foo = strtok(NULL, " ,;\t");
632 +  if(foo == NULL){
633 +    sprintf( painCave.errMsg,
634 +             "error in reading Hz[2] from %s\n",
635 +             c_in_name );
636 +    return strdup( painCave.errMsg );
637 +  }
638 +  boxMat[8] = atof( foo );    
639 +
640    return NULL;
641   }
642  

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