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root/group/trunk/OOPSE/libmdtools/LJFF.cpp
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Comparing trunk/OOPSE/libmdtools/LJFF.cpp (file contents):
Revision 559 by mmeineke, Thu Jun 19 22:02:44 2003 UTC vs.
Revision 976 by chrisfen, Thu Jan 22 17:34:20 2004 UTC

# Line 1 | Line 1
1 < #include <cstdlib>
2 < #include <cstdio>
3 < #include <cstring>
1 > #include <stdlib.h>
2 > #include <stdio.h>
3 > #include <string.h>
4  
5   #include <iostream>
6   using namespace std;
# Line 65 | Line 65 | namespace LJ_NS{
65        if( !strcmp( info.name, name ) ){
66          sprintf( painCave.errMsg,
67                   "Duplicate LJ atom type \"%s\" found in "
68 <                 "the LJ_FF param file./n",
68 >                 "the LJFF param file./n",
69                   name );
70          painCave.isFatal = 1;
71          simError();
# Line 117 | Line 117 | LJ_FF::LJ_FF(){
117   //****************************************************************
118  
119  
120 < LJ_FF::LJ_FF(){
120 > LJFF::LJFF(){
121  
122    char fileName[200];
123    char* ffPath_env = "FORCE_PARAM_PATH";
124    char* ffPath;
125    char temp[200];
126 –  char errMsg[1000];
126  
127    headAtomType = NULL;
128    currentAtomType = NULL;
# Line 162 | Line 161 | LJ_FF::LJ_FF(){
161      
162      // generate the force file name
163      
164 <    strcpy( fileName, "LJ_FF.frc" );
165 <    //    fprintf( stderr,"Trying to open %s\n", fileName );
164 >    strcpy( fileName, "LJFF.frc" );
165 >    fprintf( stderr,"Trying to open %s\n", fileName );
166      
167      // attempt to open the file in the current directory first.
168      
# Line 201 | Line 200 | LJ_FF::LJ_FF(){
200   #ifdef IS_MPI
201    }
202    
203 <  sprintf( checkPointMsg, "LJ_FF file opened sucessfully." );
203 >  sprintf( checkPointMsg, "LJFF file opened sucessfully." );
204    MPIcheckPoint();
205    
206   #endif // is_mpi
207   }
208  
209  
210 < LJ_FF::~LJ_FF(){
210 > LJFF::~LJFF(){
211  
212    if( headAtomType != NULL ) delete headAtomType;
213  
# Line 223 | Line 222 | void LJ_FF::initForceField( int ljMixRule ){
222   #endif // is_mpi
223   }
224  
225 < void LJ_FF::initForceField( int ljMixRule ){
225 > void LJFF::initForceField( int ljMixRule ){
226    
227    initFortran( ljMixRule, 0 );
228   }
229  
230 < void LJ_FF::cleanMe( void ){
230 > void LJFF::cleanMe( void ){
231  
232   #ifdef IS_MPI
233    
# Line 243 | Line 242 | void LJ_FF::readParams( void ){
242   #endif // is_mpi
243   }
244  
245 < void LJ_FF::readParams( void ){
245 > void LJFF::readParams( void ){
246  
247    atomStruct info;
248    info.last = 1; // initialize last to have the last set.
249                   // if things go well, last will be set to 0
250  
252 –  int i;
251    int identNum;
252    
253  
# Line 303 | Line 301 | void LJ_FF::readParams( void ){
301      // send out the linked list to all the other processes
302  
303      sprintf( checkPointMsg,
304 <             "LJ_FF atom structures read successfully." );
304 >             "LJFF atom structures read successfully." );
305      MPIcheckPoint();
306  
307      currentAtomType = headAtomType->next; //skip the first element who is a place holder.
# Line 333 | Line 331 | void LJ_FF::readParams( void ){
331      MPIcheckPoint();
332  
333      headAtomType = new LinkedAtomType;
334 <    recieveFrcStruct( &info, mpiAtomStructType );
334 >    receiveFrcStruct( &info, mpiAtomStructType );
335      
336      while( !info.last ){
337  
# Line 343 | Line 341 | void LJ_FF::readParams( void ){
341        
342        MPIcheckPoint();
343  
344 <      recieveFrcStruct( &info, mpiAtomStructType );
344 >      receiveFrcStruct( &info, mpiAtomStructType );
345      }
346    }
347   #endif // is_mpi
# Line 357 | Line 355 | void LJ_FF::readParams( void ){
355    int isDipole = 0;
356    int isSSD = 0;
357    int isGB = 0;
358 +  int isEAM = 0;
359 +  int isCharge = 0;
360 +  double charge = 0.0;
361    double dipole = 0.0;
362    
363    currentAtomType = headAtomType;
# Line 369 | Line 370 | void LJ_FF::readParams( void ){
370                   &isSSD,
371                   &isDipole,
372                   &isGB,
373 +                 &isEAM,
374 +                 &isCharge,
375                   &(currentAtomType->epslon),
376                   &(currentAtomType->sigma),
377 +                 &charge,
378                   &dipole,
379                   &isError );
380        if( isError ){
# Line 388 | Line 392 | void LJ_FF::readParams( void ){
392  
393   #ifdef IS_MPI
394    sprintf( checkPointMsg,
395 <           "LJ_FF atom structures successfully sent to fortran\n" );
395 >           "LJFF atom structures successfully sent to fortran\n" );
396    MPIcheckPoint();
397   #endif // is_mpi
398  
399   }
400  
401  
402 < void LJ_FF::initializeAtoms( int nAtoms, Atom** the_atoms ){
402 > void LJFF::initializeAtoms( int nAtoms, Atom** the_atoms ){
403    
404    int i;
405  
406    // initialize the atoms
407    
408  
405 –  Atom* thisAtom;
406 –
409    for( i=0; i<nAtoms; i++ ){
410      
411      currentAtomType = headAtomType->find( the_atoms[i]->getType() );
# Line 425 | Line 427 | void LJ_FF::initializeBonds( int nBonds, Bond** BondAr
427    }
428   }
429  
430 < void LJ_FF::initializeBonds( int nBonds, Bond** BondArray,
430 > void LJFF::initializeBonds( int nBonds, Bond** BondArray,
431                               bond_pair* the_bonds ){
432    
433      if( nBonds ){
434        sprintf( painCave.errMsg,
435 <               "LJ_FF does not support bonds.\n" );
435 >               "LJFF does not support bonds.\n" );
436        painCave.isFatal = 1;
437        simError();
438      }
439   }
440  
441 < void LJ_FF::initializeBends( int nBends, Bend** bendArray,
441 > void LJFF::initializeBends( int nBends, Bend** bendArray,
442                               bend_set* the_bends ){
443  
444      if( nBends ){
445        sprintf( painCave.errMsg,
446 <               "LJ_FF does not support bends.\n" );
446 >               "LJFF does not support bends.\n" );
447        painCave.isFatal = 1;
448        simError();
449      }
450   }
451  
452 < void LJ_FF::initializeTorsions( int nTorsions, Torsion** torsionArray,
452 > void LJFF::initializeTorsions( int nTorsions, Torsion** torsionArray,
453                                  torsion_set* the_torsions ){
454  
455      if( nTorsions ){
456        sprintf( painCave.errMsg,
457 <               "LJ_FF does not support torsions.\n" );
457 >               "LJFF does not support torsions.\n" );
458        painCave.isFatal = 1;
459        simError();
460      }
461   }
462  
463 < void LJ_FF::fastForward( char* stopText, char* searchOwner ){
463 > void LJFF::fastForward( char* stopText, char* searchOwner ){
464  
465    int foundText = 0;
466    char* the_token;

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