mdtools/interface_implementation/LJ_FF.cpp

#include <cstdlib>
#include <cstdio>
#include <cstring>

#include <iostream>
using namespace std;

#include "ForceFields.hpp"
#include "SRI.hpp"
#include "simError.h"


// Declare the structures that will be passed by the parser and  MPI

typedef struct{
  char name[15];
  double mass;
  double epslon;
  double sigma;
  int ident;
  int last;      //  0  -> default
                 //  1  -> in MPI: tells nodes to stop listening
} atomStruct;

int parseAtomLJ( char *lineBuffer, int lineNum, atomStruct &info );

#ifdef IS_MPI

#include "mpiForceField.h"

MPI_Datatype mpiAtomStructType;

#endif


LJ_FF::LJ_FF(){

  char fileName[200];
  char* ffPath_env = "FORCE_PARAM_PATH";
  char* ffPath;
  char temp[200];
  char errMsg[1000];

#ifdef IS_MPI
  int i;
  
   // **********************************************************************
  // Init the atomStruct mpi type

  atomStruct atomProto; // mpiPrototype
  int atomBC[3] = {15,3,2};  // block counts
  MPI_Aint atomDspls[3];           // displacements
  MPI_Datatype atomMbrTypes[3];    // member mpi types

  MPI_Address(&atomProto.name, &atomDspls[0]);
  MPI_Address(&atomProto.mass, &atomDspls[1]);
  MPI_Address(&atomProto.ident, &atomDspls[2]);
  
  atomMbrTypes[0] = MPI_CHAR;
  atomMbrTypes[1] = MPI_DOUBLE;
  atomMbrTypes[2] = MPI_INT;
  
  for (i=2; i >= 0; i--) atomDspls[i] -= atomDspls[0];
  
  MPI_Type_struct(3, atomBC, atomDspls, atomMbrTypes, &mpiAtomStructType);
  MPI_Type_commit(&mpiAtomStructType);

  // ***********************************************************************
  
  if( worldRank == 0 ){
#endif
    
    // generate the force file name
    
    strcpy( fileName, "LJ_FF.frc" ); 
    //    fprintf( stderr,"Trying to open %s\n", fileName );
    
    // attempt to open the file in the current directory first.
    
    frcFile = fopen( fileName, "r" );
    
    if( frcFile == NULL ){
      
      // next see if the force path enviorment variable is set
      
      ffPath = getenv( ffPath_env );
      if( ffPath == NULL ) {
        sprintf( painCave.errMsg,
                 "Error opening the force field parameter file: %s\n"
                 "Have you tried setting the FORCE_PARAM_PATH environment "
                 "vairable?\n",
                 fileName );
        painCave.isFatal = 1;
        simError();
      }
      
      
      strcpy( temp, ffPath );
      strcat( temp, "/" );
      strcat( temp, fileName );
      strcpy( fileName, temp );
      
      frcFile = fopen( fileName, "r" );
      
      if( frcFile == NULL ){
        
        sprintf( painCave.errMsg,
                 "Error opening the force field parameter file: %s\n"
                 "Have you tried setting the FORCE_PARAM_PATH environment "
                 "vairable?\n",
                 fileName );
        painCave.isFatal = 1;
        simError();
      }
    }
    
#ifdef IS_MPI
  }
  
  sprintf( checkPointMsg, "LJ_FF file opened sucessfully." );
  MPIcheckPoint();
  
#endif // is_mpi
}


LJ_FF::~LJ_FF(){

#ifdef IS_MPI
  if( worldRank == 0 ){
#endif // is_mpi
    
    fclose( frcFile );
    
#ifdef IS_MPI
  }
#endif // is_mpi
}

void LJ_FF::initializeAtoms( void ){
  
  class LinkedType {
  public:
    LinkedType(){ 
      next = NULL;
      name[0] = '\0';
    }
    ~LinkedType(){ if( next != NULL ) delete next; }

    LinkedType* find(char* key){ 
      if( !strcmp(name, key) ) return this;
      if( next != NULL ) return next->find(key);
      return NULL;
    }
    

    void add( atomStruct &info ){
    
      // check for duplicates
      
      if( !strcmp( info.name, name ) ){
        sprintf( simError.painCave,
                 "Duplicate LJ atom type \"%s\" found in "
                 "the LJ_FF param file./n",
                 name );
        painCave.isFatal = 1;
        simError();
      }
      
      if( next != NULL ) next->add(info);
      else{
        next = new LinkedType();
        strcpy(next->name, info.name);
        next->mass     = info.mass;
        next->epslon   = info.epslon;
        next->sigma    = info.sigma;
        next->ident    = info.ident;
      }
    }
    

#ifdef IS_MPI
    
    void duplicate( atomStruct &info ){
      strcpy(info.name, name);
      info.mass     = mass;
      info.epslon   = epslon;
      info.sigma    = sigma;
      info.ident    = ident;
      info.last     = 0;
    }


#endif

    char name[15];
    double mass;
    double epslon;
    double sigma;
    int ident;
    LinkedType* next;
  };
  
  LinkedType* headAtomType; 
  LinkedType* currentAtomType;
  atomStruct info;
  info.last = 1; // initialize last to have the last set. 
                 // if things go well, last will be set to 0

  int i;
  int identNum;
  
  Atom** the_atoms;
  int nAtoms;
  the_atoms = entry_plug->atoms;
  nAtoms = entry_plug->n_atoms;
  
  
#ifdef IS_MPI
  if( worldRank == 0 ){
#endif
    
    // read in the atom types.

    headAtomType = new LinkedType;
    
    fastFoward( "AtomTypes", "initializeAtoms" );

    // we are now at the AtomTypes section.
    
    eof_test = fgets( readLine, sizeof(readLine), frcFile );
    lineNum++;
    
    
    // read a line, and start parseing out the atom types 

    if( eof_test == NULL ){
      sprintf( painCave.errMsg, 
               "Error in reading Atoms from force file at line %d.\n",
               lineNum );
      painCave.isFatal = 1;
      simError();
    }
    
    identNum = 1;
    // stop reading at end of file, or at next section
    while( readLine[0] != '#' && eof_test != NULL ){

      // toss comment lines
      if( readLine[0] != '!' ){
        
        // the parser returns 0 if the line was blank
        if( parseAtomLJ( readLine, lineNum, info ) ){
          info.ident = identNum;
          headAtomType->add( info );;
          identNum++;
        }
      }
      eof_test = fgets( readLine, sizeof(readLine), frcFile );
      lineNum++;
    }

#ifdef IS_MPI
    
    // send out the linked list to all the other processes

    sprintf( checkPointMsg,
             "LJ_FF atom structures read successfully." );
    MPIcheckPoint();

    currentAtomType = headAtomType;
    while( currentAtomType != NULL ){
      currentAtomType->duplicate( info );
      sendFrcStruct( &info, mpiAtomStructType );
      currentAtomType = currentAtomType->next;
    }
    info.last = 1;
    sendFrcStruct( &info, mpiAtomStructType );
    
  }

  else{
    
    // listen for node 0 to send out the force params
    
    MPIcheckPoint();

    headAtomType = new LinkedType;
    recieveFrcStruct( &info, mpiAtomStructType );
    while( !info.last ){

      headAtomType->add( info );
      recieveFrcStruct( &info, mpiAtomStructType );
    }
  }
#endif // is_mpi

  
  // initialize the atoms
  
  Atom* thisAtom;

  for( i=0; i<nAtoms; i++ ){
    
    currentAtomType = headAtomType->find( the_atoms[i]->getType() );
    if( currentAtomType == NULL ){
      sprintf( painCave.errMsg, 
               "AtomType error, %s not found in force file.\n",
               the_atoms[i]->getType() );
      painCave.isFatal = 1;
      simError();
    }
    
    the_atoms[i]->setMass( currentAtomType->mass );
    the_atoms[i]->setEpslon( currentAtomType->epslon );
    the_atoms[i]->setSigma( currentAtomType->sigma );
    the_atoms[i]->setIdent( currentAtomType->ident );
    the_atoms[i]->setLJ();
  }


  // clean up the memory
  
  delete headAtomType;

#ifdef IS_MPI
  sprintf( checkPointMsg, "LJ_FF atoms initialized succesfully" );
  MPIcheckPoint();
#endif // is_mpi

}

void LJ_FF::initializeBonds( bond_pair* the_bonds ){
  
    if( entry_plug->n_bonds ){
      sprintf( painCave.errMsg,
               "LJ_FF does not support bonds.\n" );
      painCave.isFatal = 1;
      simError();
    }
#ifdef IS_MPI
  MPIcheckPoint();
#endif // is_mpi

}

void LJ_FF::initializeBends( bend_set* the_bends ){

    if( entry_plug->n_bends ){
      sprintf( painCave.errMsg,
               "LJ_FF does not support bends.\n" );
      painCave.isFatal = 1;
      simError();
    }
#ifdef IS_MPI
  MPIcheckPoint();
#endif // is_mpi

}

void LJ_FF::initializeTorsions( torsion_set* the_torsions ){

    if( entry_plug->n_torsions ){
      sprintf( painCave.errMsg,
               "LJ_FF does not support torsions.\n" );
      painCave.isFatal = 1;
      simError();
    }
#ifdef IS_MPI
  MPIcheckPoint();
#endif // is_mpi

}


void LJ_FF::fastForward( char* stopText, char* searchOwner ){

  int foundText = 0;
  char* the_token;

  rewind( frcFile );
  lineNum = 0;

  eof_test = fgets( readLine, sizeof(readLine), frcFile );
  lineNum++;
  if( eof_test == NULL ){
    sprintf( painCave.errMsg, "Error fast forwarding force file for %s: "
             " file is empty.\n",
             searchOwner );
    painCave.isFatal = 1;
    simError();
  }
  
  
  while( !foundText ){
    while( eof_test != NULL && readLine[0] != '#' ){
      eof_test = fgets( readLine, sizeof(readLine), frcFile );
      lineNum++;
    }
    if( eof_test == NULL ){
      sprintf( painCave.errMsg,
               "Error fast forwarding force file for %s at "
               "line %d: file ended unexpectedly.\n",
               searchOwner,
               lineNum );
      painCave.isFatal = 1;
      simError();
    }
    
    the_token = strtok( readLine, " ,;\t#\n" );
    foundText = !strcmp( stopText, the_token );
    
    if( !foundText ){
      eof_test = fgets( readLine, sizeof(readLine), frcFile );
      lineNum++;
      
      if( eof_test == NULL ){
        sprintf( painCave.errMsg, 
                 "Error fast forwarding force file for %s at "
                 "line %d: file ended unexpectedly.\n",
                 searchOwner,
                 lineNum );
        painCave.isFatal = 1;
        simError();
      } 
    }
  }  
}


int parseAtomLJ( char *lineBuffer, int lineNum,  atomStruct &info ){

  char* the_token;
  
  the_token = strtok( lineBuffer, " \n\t,;" );
  if( the_token != NULL ){
    
    strcpy( info.name, the_token );
          
    if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
      sprintf( painCave.errMsg, 
               "Error parseing AtomTypes: line %d\n", lineNum );
      painCave.isFatal = 1;
      simError();
    }
    
    info.mass = atof( the_token );
    
    if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
      sprintf( painCave.errMsg, 
               "Error parseing AtomTypes: line %d\n", lineNum );
      painCave.isFatal = 1;
      simError();
    }
        
    info.epslon = atof( the_token );
          
    if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
      sprintf( painCave.errMsg, 
               "Error parseing AtomTypes: line %d\n", lineNum );
      painCave.isFatal = 1;
      simError();
    }
        
    info.sigma = atof( the_token );
    
    return 1;
  }
  else return 0;
}
Revision:	224
Committed:	Wed Jan 8 21:53:53 2003 UTC (21 years, 8 months ago) by mmeineke
File size:	10253 byte(s)
Log Message:	fixed up the LJ_FF implementation. It is now the standard for building a force routine.
#	User	Rev	Content
1	chuckv	215	#include <cstdlib>
2			#include <cstdio>
3			#include <cstring>
4
5			#include <iostream>
6			using namespace std;
7
8			#include "ForceFields.hpp"
9			#include "SRI.hpp"
10			#include "simError.h"
11
12
13	mmeineke	224	// Declare the structures that will be passed by the parser and MPI
14	chuckv	215
15			typedef struct{
16			char name[15];
17			double mass;
18			double epslon;
19			double sigma;
20	mmeineke	224	int ident;
21	chuckv	215	int last; // 0 -> default
22	mmeineke	224	// 1 -> in MPI: tells nodes to stop listening
23	chuckv	215	} atomStruct;
24	mmeineke	224
25			int parseAtomLJ( char *lineBuffer, int lineNum, atomStruct &info );
26
27			#ifdef IS_MPI
28
29			#include "mpiForceField.h"
30
31	chuckv	215	MPI_Datatype mpiAtomStructType;
32
33			#endif
34
35
36			LJ_FF::LJ_FF(){
37
38			char fileName[200];
39			char* ffPath_env = "FORCE_PARAM_PATH";
40			char* ffPath;
41			char temp[200];
42			char errMsg[1000];
43
44			#ifdef IS_MPI
45			int i;
46
47			// **********************************************************************
48			// Init the atomStruct mpi type
49
50			atomStruct atomProto; // mpiPrototype
51	mmeineke	224	int atomBC[3] = {15,3,2}; // block counts
52	chuckv	215	MPI_Aint atomDspls[3]; // displacements
53			MPI_Datatype atomMbrTypes[3]; // member mpi types
54
55			MPI_Address(&atomProto.name, &atomDspls[0]);
56			MPI_Address(&atomProto.mass, &atomDspls[1]);
57	mmeineke	224	MPI_Address(&atomProto.ident, &atomDspls[2]);
58	chuckv	215
59			atomMbrTypes[0] = MPI_CHAR;
60			atomMbrTypes[1] = MPI_DOUBLE;
61			atomMbrTypes[2] = MPI_INT;
62
63			for (i=2; i >= 0; i--) atomDspls[i] -= atomDspls[0];
64
65			MPI_Type_struct(3, atomBC, atomDspls, atomMbrTypes, &mpiAtomStructType);
66			MPI_Type_commit(&mpiAtomStructType);
67
68			// ***********************************************************************
69
70			if( worldRank == 0 ){
71			#endif
72
73			// generate the force file name
74
75			strcpy( fileName, "LJ_FF.frc" );
76			// fprintf( stderr,"Trying to open %s\n", fileName );
77
78			// attempt to open the file in the current directory first.
79
80			frcFile = fopen( fileName, "r" );
81
82			if( frcFile == NULL ){
83
84			// next see if the force path enviorment variable is set
85
86			ffPath = getenv( ffPath_env );
87			if( ffPath == NULL ) {
88			sprintf( painCave.errMsg,
89			"Error opening the force field parameter file: %s\n"
90			"Have you tried setting the FORCE_PARAM_PATH environment "
91			"vairable?\n",
92			fileName );
93			painCave.isFatal = 1;
94			simError();
95			}
96
97
98			strcpy( temp, ffPath );
99			strcat( temp, "/" );
100			strcat( temp, fileName );
101			strcpy( fileName, temp );
102
103			frcFile = fopen( fileName, "r" );
104
105			if( frcFile == NULL ){
106
107			sprintf( painCave.errMsg,
108			"Error opening the force field parameter file: %s\n"
109			"Have you tried setting the FORCE_PARAM_PATH environment "
110			"vairable?\n",
111			fileName );
112			painCave.isFatal = 1;
113			simError();
114			}
115			}
116
117			#ifdef IS_MPI
118			}
119
120			sprintf( checkPointMsg, "LJ_FF file opened sucessfully." );
121			MPIcheckPoint();
122
123			#endif // is_mpi
124			}
125
126
127			LJ_FF::~LJ_FF(){
128
129			#ifdef IS_MPI
130			if( worldRank == 0 ){
131			#endif // is_mpi
132
133			fclose( frcFile );
134
135			#ifdef IS_MPI
136			}
137			#endif // is_mpi
138			}
139
140			void LJ_FF::initializeAtoms( void ){
141
142			class LinkedType {
143			public:
144			LinkedType(){
145			next = NULL;
146			name[0] = '\0';
147			}
148			~LinkedType(){ if( next != NULL ) delete next; }
149
150			LinkedType* find(char* key){
151			if( !strcmp(name, key) ) return this;
152			if( next != NULL ) return next->find(key);
153			return NULL;
154			}
155
156	mmeineke	224
157	chuckv	215	void add( atomStruct &info ){
158	mmeineke	224
159			// check for duplicates
160
161			if( !strcmp( info.name, name ) ){
162			sprintf( simError.painCave,
163			"Duplicate LJ atom type \"%s\" found in "
164			"the LJ_FF param file./n",
165			name );
166			painCave.isFatal = 1;
167			simError();
168			}
169
170	chuckv	215	if( next != NULL ) next->add(info);
171			else{
172			next = new LinkedType();
173			strcpy(next->name, info.name);
174			next->mass = info.mass;
175			next->epslon = info.epslon;
176			next->sigma = info.sigma;
177	mmeineke	224	next->ident = info.ident;
178	chuckv	215	}
179			}
180
181	mmeineke	224
182			#ifdef IS_MPI
183
184	chuckv	215	void duplicate( atomStruct &info ){
185			strcpy(info.name, name);
186			info.mass = mass;
187			info.epslon = epslon;
188			info.sigma = sigma;
189	mmeineke	224	info.ident = ident;
190	chuckv	215	info.last = 0;
191			}
192
193
194			#endif
195
196			char name[15];
197			double mass;
198			double epslon;
199			double sigma;
200	mmeineke	224	int ident;
201	chuckv	215	LinkedType* next;
202			};
203
204			LinkedType* headAtomType;
205			LinkedType* currentAtomType;
206			atomStruct info;
207			info.last = 1; // initialize last to have the last set.
208			// if things go well, last will be set to 0
209
210			int i;
211	mmeineke	224	int identNum;
212	chuckv	215
213			Atom** the_atoms;
214			int nAtoms;
215			the_atoms = entry_plug->atoms;
216			nAtoms = entry_plug->n_atoms;
217
218
219			#ifdef IS_MPI
220			if( worldRank == 0 ){
221			#endif
222
223			// read in the atom types.
224	mmeineke	224
225	chuckv	215	headAtomType = new LinkedType;
226
227	mmeineke	224	fastFoward( "AtomTypes", "initializeAtoms" );
228
229	chuckv	215	// we are now at the AtomTypes section.
230
231			eof_test = fgets( readLine, sizeof(readLine), frcFile );
232			lineNum++;
233
234	mmeineke	224
235			// read a line, and start parseing out the atom types
236
237	chuckv	215	if( eof_test == NULL ){
238			sprintf( painCave.errMsg,
239			"Error in reading Atoms from force file at line %d.\n",
240			lineNum );
241			painCave.isFatal = 1;
242			simError();
243			}
244
245	mmeineke	224	identNum = 1;
246			// stop reading at end of file, or at next section
247	chuckv	215	while( readLine[0] != '#' && eof_test != NULL ){
248	mmeineke	224
249			// toss comment lines
250	chuckv	215	if( readLine[0] != '!' ){
251
252	mmeineke	224	// the parser returns 0 if the line was blank
253			if( parseAtomLJ( readLine, lineNum, info ) ){
254			info.ident = identNum;
255			headAtomType->add( info );;
256			identNum++;
257	chuckv	215	}
258			}
259			eof_test = fgets( readLine, sizeof(readLine), frcFile );
260			lineNum++;
261			}
262
263			#ifdef IS_MPI
264
265			// send out the linked list to all the other processes
266
267			sprintf( checkPointMsg,
268			"LJ_FF atom structures read successfully." );
269			MPIcheckPoint();
270
271			currentAtomType = headAtomType;
272			while( currentAtomType != NULL ){
273			currentAtomType->duplicate( info );
274			sendFrcStruct( &info, mpiAtomStructType );
275			currentAtomType = currentAtomType->next;
276			}
277			info.last = 1;
278			sendFrcStruct( &info, mpiAtomStructType );
279
280			}
281
282			else{
283
284			// listen for node 0 to send out the force params
285
286			MPIcheckPoint();
287
288			headAtomType = new LinkedType;
289			recieveFrcStruct( &info, mpiAtomStructType );
290			while( !info.last ){
291
292			headAtomType->add( info );
293			recieveFrcStruct( &info, mpiAtomStructType );
294			}
295			}
296			#endif // is_mpi
297
298
299			// initialize the atoms
300
301			Atom* thisAtom;
302
303			for( i=0; i<nAtoms; i++ ){
304
305			currentAtomType = headAtomType->find( the_atoms[i]->getType() );
306			if( currentAtomType == NULL ){
307			sprintf( painCave.errMsg,
308			"AtomType error, %s not found in force file.\n",
309			the_atoms[i]->getType() );
310			painCave.isFatal = 1;
311			simError();
312			}
313
314			the_atoms[i]->setMass( currentAtomType->mass );
315			the_atoms[i]->setEpslon( currentAtomType->epslon );
316			the_atoms[i]->setSigma( currentAtomType->sigma );
317	mmeineke	224	the_atoms[i]->setIdent( currentAtomType->ident );
318	chuckv	215	the_atoms[i]->setLJ();
319			}
320
321
322			// clean up the memory
323
324			delete headAtomType;
325
326			#ifdef IS_MPI
327			sprintf( checkPointMsg, "LJ_FF atoms initialized succesfully" );
328			MPIcheckPoint();
329			#endif // is_mpi
330
331			}
332
333			void LJ_FF::initializeBonds( bond_pair* the_bonds ){
334
335			if( entry_plug->n_bonds ){
336			sprintf( painCave.errMsg,
337			"LJ_FF does not support bonds.\n" );
338			painCave.isFatal = 1;
339			simError();
340			}
341			#ifdef IS_MPI
342			MPIcheckPoint();
343			#endif // is_mpi
344
345			}
346
347			void LJ_FF::initializeBends( bend_set* the_bends ){
348
349			if( entry_plug->n_bends ){
350			sprintf( painCave.errMsg,
351			"LJ_FF does not support bends.\n" );
352			painCave.isFatal = 1;
353			simError();
354			}
355			#ifdef IS_MPI
356			MPIcheckPoint();
357			#endif // is_mpi
358
359			}
360
361			void LJ_FF::initializeTorsions( torsion_set* the_torsions ){
362
363			if( entry_plug->n_torsions ){
364			sprintf( painCave.errMsg,
365			"LJ_FF does not support torsions.\n" );
366			painCave.isFatal = 1;
367			simError();
368			}
369			#ifdef IS_MPI
370			MPIcheckPoint();
371			#endif // is_mpi
372
373			}
374	mmeineke	224
375
376			void LJ_FF::fastForward( char* stopText, char* searchOwner ){
377
378			int foundText = 0;
379			char* the_token;
380
381			rewind( frcFile );
382			lineNum = 0;
383
384			eof_test = fgets( readLine, sizeof(readLine), frcFile );
385			lineNum++;
386			if( eof_test == NULL ){
387			sprintf( painCave.errMsg, "Error fast forwarding force file for %s: "
388			" file is empty.\n",
389			searchOwner );
390			painCave.isFatal = 1;
391			simError();
392			}
393
394
395			while( !foundText ){
396			while( eof_test != NULL && readLine[0] != '#' ){
397			eof_test = fgets( readLine, sizeof(readLine), frcFile );
398			lineNum++;
399			}
400			if( eof_test == NULL ){
401			sprintf( painCave.errMsg,
402			"Error fast forwarding force file for %s at "
403			"line %d: file ended unexpectedly.\n",
404			searchOwner,
405			lineNum );
406			painCave.isFatal = 1;
407			simError();
408			}
409
410			the_token = strtok( readLine, " ,;\t#\n" );
411			foundText = !strcmp( stopText, the_token );
412
413			if( !foundText ){
414			eof_test = fgets( readLine, sizeof(readLine), frcFile );
415			lineNum++;
416
417			if( eof_test == NULL ){
418			sprintf( painCave.errMsg,
419			"Error fast forwarding force file for %s at "
420			"line %d: file ended unexpectedly.\n",
421			searchOwner,
422			lineNum );
423			painCave.isFatal = 1;
424			simError();
425			}
426			}
427			}
428			}
429
430
431
432			int parseAtomLJ( char *lineBuffer, int lineNum, atomStruct &info ){
433
434			char* the_token;
435
436			the_token = strtok( lineBuffer, " \n\t,;" );
437			if( the_token != NULL ){
438
439			strcpy( info.name, the_token );
440
441			if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
442			sprintf( painCave.errMsg,
443			"Error parseing AtomTypes: line %d\n", lineNum );
444			painCave.isFatal = 1;
445			simError();
446			}
447
448			info.mass = atof( the_token );
449
450			if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
451			sprintf( painCave.errMsg,
452			"Error parseing AtomTypes: line %d\n", lineNum );
453			painCave.isFatal = 1;
454			simError();
455			}
456
457			info.epslon = atof( the_token );
458
459			if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
460			sprintf( painCave.errMsg,
461			"Error parseing AtomTypes: line %d\n", lineNum );
462			painCave.isFatal = 1;
463			simError();
464			}
465
466			info.sigma = atof( the_token );
467
468			return 1;
469			}
470			else return 0;
471			}