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root/group/trunk/mdtools/interface_implementation/SimSetup.cpp
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Comparing trunk/mdtools/interface_implementation/SimSetup.cpp (file contents):
Revision 164 by mmeineke, Tue Nov 5 22:04:46 2002 UTC vs.
Revision 184 by mmeineke, Thu Nov 21 20:33:06 2002 UTC

# Line 6 | Line 6
6   #include "parse_me.h"
7   #include "LRI.hpp"
8   #include "Integrator.hpp"
9 + #include "simError.h"
10  
11   #ifdef IS_MPI
12   #include "mpiBASS.h"
# Line 19 | Line 20 | SimSetup::SimSetup(){
20   #ifdef IS_MPI
21    strcpy( checkPointMsg, "SimSetup creation successful" );
22    MPIcheckPoint();
23 < #endif IS_MPI
23 > #endif // IS_MPI
24   }
25  
26   SimSetup::~SimSetup(){
# Line 45 | Line 46 | void SimSetup::parseFile( char* fileName ){
46   #ifdef IS_MPI
47      throwMPIEvent(NULL);
48    }
49 <  else recieveParse();
49 >  else receiveParse();
50   #endif
51  
52   }
# Line 67 | Line 68 | void SimSetup::testMe(void){
68    delete dumpMe;
69   }
70   #endif
71 +
72   void SimSetup::createSim( void ){
73  
74    MakeStamps *the_stamps;
# Line 91 | Line 93 | void SimSetup::createSim( void ){
93    else if( !strcmp( force_field, "DipoleTest" ) ) the_ff = new DipoleTestFF();
94    else if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF();
95    else{
96 <    std::cerr<< "SimSetup Error. Unrecognized force field -> "
97 <             << force_field << "\n";
98 <    exit(8);
96 >    sprintf( painCave.errMsg,
97 >             "SimSetup Error. Unrecognized force field -> %s\n",
98 >             force_field );
99 >    painCave.isFatal = 1;
100 >    simError();
101    }
102  
103 + #ifdef IS_MPI
104 +  strcpy( checkPointMsg, "ForceField creation successful" );
105 +  MPIcheckPoint();
106 + #endif // is_mpi
107 +
108    // get the components and calculate the tot_nMol and indvidual n_mol
109    the_components = the_globals->getComponents();
110    components_nmol = new int[n_components];
# Line 170 | Line 179 | void SimSetup::createSim( void ){
179  
180    // create the atom and short range interaction arrays
181  
173 –  the_atoms = new Atom*[tot_atoms];
182    Atom::createArrays(tot_atoms);
183 +  the_atoms = new Atom*[tot_atoms];
184    the_molecules = new Molecule[tot_nmol];
185  
186  
# Line 271 | Line 280 | void SimSetup::createSim( void ){
280   //   else{
281  
282      initFromBass();
274 –
275 –
276 – //   }
277 –
278 – //   if( the_globals->haveFinalConfig() ){
279 – //     strcpy( simnfo->finalName, the_globals->getFinalConfig() );
280 – //   }
281 – //   else{
282 – //     strcpy( simnfo->finalName, inFileName );
283 – //     char* endTest;
284 – //     int nameLength = strlen( simnfo->finalName );
285 – //     endTest = &(simnfo->finalName[nameLength - 5]);
286 – //     if( !strcmp( endTest, ".bass" ) ){
287 – //       strcpy( endTest, ".eor" );
288 – //     }
289 – //     else if( !strcmp( endTest, ".BASS" ) ){
290 – //       strcpy( endTest, ".eor" );
291 – //     }
292 – //     else{
293 – //       endTest = &(simnfo->finalName[nameLength - 4]);
294 – //       if( !strcmp( endTest, ".bss" ) ){
295 – //      strcpy( endTest, ".eor" );
296 – //       }
297 – //       else if( !strcmp( endTest, ".mdl" ) ){
298 – //      strcpy( endTest, ".eor" );
299 – //       }
300 – //       else{
301 – //      strcat( simnfo->finalName, ".eor" );
302 – //       }
303 – //     }
304 – //   }
283  
306 – //   // make the sample and status out names
284  
308 – //   strcpy( simnfo->sampleName, inFileName );
309 – //   char* endTest;
310 – //   int nameLength = strlen( simnfo->sampleName );
311 – //   endTest = &(simnfo->sampleName[nameLength - 5]);
312 – //   if( !strcmp( endTest, ".bass" ) ){
313 – //     strcpy( endTest, ".dump" );
314 – //   }
315 – //   else if( !strcmp( endTest, ".BASS" ) ){
316 – //     strcpy( endTest, ".dump" );
317 – //   }
318 – //   else{
319 – //     endTest = &(simnfo->sampleName[nameLength - 4]);
320 – //     if( !strcmp( endTest, ".bss" ) ){
321 – //       strcpy( endTest, ".dump" );
322 – //     }
323 – //     else if( !strcmp( endTest, ".mdl" ) ){
324 – //       strcpy( endTest, ".dump" );
325 – //     }
326 – //     else{
327 – //       strcat( simnfo->sampleName, ".dump" );
328 – //     }
329 – //   }
330 –
331 – //   strcpy( simnfo->statusName, inFileName );
332 – //   nameLength = strlen( simnfo->statusName );
333 – //   endTest = &(simnfo->statusName[nameLength - 5]);
334 – //   if( !strcmp( endTest, ".bass" ) ){
335 – //     strcpy( endTest, ".stat" );
336 – //   }
337 – //   else if( !strcmp( endTest, ".BASS" ) ){
338 – //     strcpy( endTest, ".stat" );
339 – //   }
340 – //   else{
341 – //     endTest = &(simnfo->statusName[nameLength - 4]);
342 – //     if( !strcmp( endTest, ".bss" ) ){
343 – //       strcpy( endTest, ".stat" );
344 – //     }
345 – //     else if( !strcmp( endTest, ".mdl" ) ){
346 – //       strcpy( endTest, ".stat" );
347 – //     }
348 – //     else{
349 – //       strcat( simnfo->statusName, ".stat" );
350 – //     }
285   //   }
286  
287 + #ifdef IS_MPI
288 +    if( worldRank == TESTWRITE ){
289 + #endif // is_mpi
290 +      
291 +      fprintf( stderr,
292 +               "infile name is \"%s\"\n",
293 +               inFileName );
294 +      
295 +      inFileName = "./butane.bass";
296 +        
297 +      if( the_globals->haveFinalConfig() ){
298 +        strcpy( simnfo->finalName, the_globals->getFinalConfig() );
299 +      }
300 +      else{
301 +        strcpy( simnfo->finalName, inFileName );
302 +        char* endTest;
303 +        int nameLength = strlen( simnfo->finalName );
304 +        endTest = &(simnfo->finalName[nameLength - 5]);
305 +        if( !strcmp( endTest, ".bass" ) ){
306 +          strcpy( endTest, ".eor" );
307 +        }
308 +        else if( !strcmp( endTest, ".BASS" ) ){
309 +          strcpy( endTest, ".eor" );
310 +        }
311 +        else{
312 +          endTest = &(simnfo->finalName[nameLength - 4]);
313 +          if( !strcmp( endTest, ".bss" ) ){
314 +            strcpy( endTest, ".eor" );
315 +          }
316 +          else if( !strcmp( endTest, ".mdl" ) ){
317 +            strcpy( endTest, ".eor" );
318 +          }
319 +          else{
320 +            strcat( simnfo->finalName, ".eor" );
321 +          }
322 +        }
323 +      }
324 +      
325 +      // make the sample and status out names
326 +      
327 +      strcpy( simnfo->sampleName, inFileName );
328 +      char* endTest;
329 +      int nameLength = strlen( simnfo->sampleName );
330 +      endTest = &(simnfo->sampleName[nameLength - 5]);
331 +      if( !strcmp( endTest, ".bass" ) ){
332 +        strcpy( endTest, ".dump" );
333 +      }
334 +      else if( !strcmp( endTest, ".BASS" ) ){
335 +        strcpy( endTest, ".dump" );
336 +      }
337 +      else{
338 +        endTest = &(simnfo->sampleName[nameLength - 4]);
339 +        if( !strcmp( endTest, ".bss" ) ){
340 +          strcpy( endTest, ".dump" );
341 +        }
342 +        else if( !strcmp( endTest, ".mdl" ) ){
343 +          strcpy( endTest, ".dump" );
344 +        }
345 +        else{
346 +          strcat( simnfo->sampleName, ".dump" );
347 +        }
348 +      }
349 +      
350 +      strcpy( simnfo->statusName, inFileName );
351 +      nameLength = strlen( simnfo->statusName );
352 +      endTest = &(simnfo->statusName[nameLength - 5]);
353 +      if( !strcmp( endTest, ".bass" ) ){
354 +        strcpy( endTest, ".stat" );
355 +      }
356 +      else if( !strcmp( endTest, ".BASS" ) ){
357 +        strcpy( endTest, ".stat" );
358 +      }
359 +      else{
360 +        endTest = &(simnfo->statusName[nameLength - 4]);
361 +        if( !strcmp( endTest, ".bss" ) ){
362 +          strcpy( endTest, ".stat" );
363 +        }
364 +        else if( !strcmp( endTest, ".mdl" ) ){
365 +          strcpy( endTest, ".stat" );
366 +        }
367 +        else{
368 +          strcat( simnfo->statusName, ".stat" );
369 +        }
370 +      }
371 +      
372 + #ifdef IS_MPI
373 +    }
374 + #endif // is_mpi
375  
376    // set the status, sample, and themal kick times
377  

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