1 |
#include <cstdlib> |
2 |
#include <cstdio> |
3 |
#include <cstring> |
4 |
|
5 |
#include <iostream> |
6 |
using namespace std; |
7 |
|
8 |
#ifdef IS_MPI |
9 |
#include <mpi.h> |
10 |
#include <mpi++.h> |
11 |
#endif //is_mpi |
12 |
|
13 |
#include "ForceFields.hpp" |
14 |
#include "SRI.hpp" |
15 |
#include "simError.h" |
16 |
|
17 |
#ifdef IS_MPI |
18 |
#include "mpiForceField.h" |
19 |
#endif // is_mpi |
20 |
|
21 |
|
22 |
|
23 |
namespace { |
24 |
|
25 |
// Declare the structures that will be passed by the parser and MPI |
26 |
|
27 |
typedef struct{ |
28 |
char name[15]; |
29 |
double mass; |
30 |
double epslon; |
31 |
double sigma; |
32 |
int ident; |
33 |
int last; // 0 -> default |
34 |
// 1 -> in MPI: tells nodes to stop listening |
35 |
} atomStruct; |
36 |
|
37 |
int parseAtom( char *lineBuffer, int lineNum, atomStruct &info ); |
38 |
|
39 |
#ifdef IS_MPI |
40 |
|
41 |
MPI_Datatype mpiAtomStructType; |
42 |
|
43 |
#endif |
44 |
} |
45 |
|
46 |
// declaration of functions needed to wrap the fortran module |
47 |
|
48 |
extern "C" { |
49 |
void forcefactory_( char* forceName, |
50 |
int* status, |
51 |
void (*wrapFunction)( void (*p1)( int* ident, |
52 |
double* mass, |
53 |
double* epslon, |
54 |
double* sigma, |
55 |
int* status ), |
56 |
void (*p2)( int *nLocal, |
57 |
int *identArray, |
58 |
int *isError ), |
59 |
void (*p3)( double* positionArray, |
60 |
double* forceArray, |
61 |
double* potentialEnergy, |
62 |
double* tau, |
63 |
short int* doPotentialCalc, |
64 |
int* isError)), |
65 |
int forceNameLength ); |
66 |
} |
67 |
|
68 |
|
69 |
void LJfunctionWrapper( void (*p1)( int* ident, double* mass, double* epslon, |
70 |
double* sigma, int* status ), |
71 |
void (*p2)( int *nLocal, int *identArray, int *isError ), |
72 |
void (*p3)( double* positionArray,double* forceArray, |
73 |
double* potentialEnergy, double* tau, |
74 |
short int* doPotentialCalc, int* isError ) ); |
75 |
|
76 |
void (*newLJtype)( int* ident, double* mass, double* epslon, double* sigma, |
77 |
int* status ); |
78 |
|
79 |
void (*initLJfortran) ( int *nLocal, int *identArray, int *isError ); |
80 |
|
81 |
LJ_FF* currentLJwrap; |
82 |
|
83 |
|
84 |
//**************************************************************** |
85 |
// begins the actual forcefield stuff. |
86 |
//**************************************************************** |
87 |
|
88 |
|
89 |
LJ_FF::LJ_FF(){ |
90 |
|
91 |
char fileName[200]; |
92 |
char* ffPath_env = "FORCE_PARAM_PATH"; |
93 |
char* ffPath; |
94 |
char temp[200]; |
95 |
char errMsg[1000]; |
96 |
|
97 |
// do the funtion wrapping |
98 |
currentLJwrap = this; |
99 |
wrapMe(); |
100 |
|
101 |
#ifdef IS_MPI |
102 |
int i; |
103 |
|
104 |
// ********************************************************************** |
105 |
// Init the atomStruct mpi type |
106 |
|
107 |
atomStruct atomProto; // mpiPrototype |
108 |
int atomBC[3] = {15,3,2}; // block counts |
109 |
MPI_Aint atomDspls[3]; // displacements |
110 |
MPI_Datatype atomMbrTypes[3]; // member mpi types |
111 |
|
112 |
MPI_Address(&atomProto.name, &atomDspls[0]); |
113 |
MPI_Address(&atomProto.mass, &atomDspls[1]); |
114 |
MPI_Address(&atomProto.ident, &atomDspls[2]); |
115 |
|
116 |
atomMbrTypes[0] = MPI_CHAR; |
117 |
atomMbrTypes[1] = MPI_DOUBLE; |
118 |
atomMbrTypes[2] = MPI_INT; |
119 |
|
120 |
for (i=2; i >= 0; i--) atomDspls[i] -= atomDspls[0]; |
121 |
|
122 |
MPI_Type_struct(3, atomBC, atomDspls, atomMbrTypes, &mpiAtomStructType); |
123 |
MPI_Type_commit(&mpiAtomStructType); |
124 |
|
125 |
// *********************************************************************** |
126 |
|
127 |
if( worldRank == 0 ){ |
128 |
#endif |
129 |
|
130 |
// generate the force file name |
131 |
|
132 |
strcpy( fileName, "LJ_FF.frc" ); |
133 |
// fprintf( stderr,"Trying to open %s\n", fileName ); |
134 |
|
135 |
// attempt to open the file in the current directory first. |
136 |
|
137 |
frcFile = fopen( fileName, "r" ); |
138 |
|
139 |
if( frcFile == NULL ){ |
140 |
|
141 |
// next see if the force path enviorment variable is set |
142 |
|
143 |
ffPath = getenv( ffPath_env ); |
144 |
if( ffPath == NULL ) { |
145 |
sprintf( painCave.errMsg, |
146 |
"Error opening the force field parameter file: %s\n" |
147 |
"Have you tried setting the FORCE_PARAM_PATH environment " |
148 |
"vairable?\n", |
149 |
fileName ); |
150 |
painCave.isFatal = 1; |
151 |
simError(); |
152 |
} |
153 |
|
154 |
|
155 |
strcpy( temp, ffPath ); |
156 |
strcat( temp, "/" ); |
157 |
strcat( temp, fileName ); |
158 |
strcpy( fileName, temp ); |
159 |
|
160 |
frcFile = fopen( fileName, "r" ); |
161 |
|
162 |
if( frcFile == NULL ){ |
163 |
|
164 |
sprintf( painCave.errMsg, |
165 |
"Error opening the force field parameter file: %s\n" |
166 |
"Have you tried setting the FORCE_PARAM_PATH environment " |
167 |
"vairable?\n", |
168 |
fileName ); |
169 |
painCave.isFatal = 1; |
170 |
simError(); |
171 |
} |
172 |
} |
173 |
|
174 |
#ifdef IS_MPI |
175 |
} |
176 |
|
177 |
sprintf( checkPointMsg, "LJ_FF file opened sucessfully." ); |
178 |
MPIcheckPoint(); |
179 |
|
180 |
#endif // is_mpi |
181 |
} |
182 |
|
183 |
|
184 |
LJ_FF::~LJ_FF(){ |
185 |
|
186 |
#ifdef IS_MPI |
187 |
if( worldRank == 0 ){ |
188 |
#endif // is_mpi |
189 |
|
190 |
fclose( frcFile ); |
191 |
|
192 |
#ifdef IS_MPI |
193 |
} |
194 |
#endif // is_mpi |
195 |
} |
196 |
|
197 |
|
198 |
void LJ_FF::wrapMe( void ){ |
199 |
|
200 |
char* currentFF = "LJ"; |
201 |
int isError = 0; |
202 |
|
203 |
forcefactory_( currentFF, &isError, LJfunctionWrapper, strlen(currentFF) ); |
204 |
|
205 |
if( isError ){ |
206 |
|
207 |
sprintf( painCave.errMsg, |
208 |
"LJ_FF error: an error was returned from fortran when the " |
209 |
"the functions were being wrapped.\n" ); |
210 |
painCave.isFatal = 1; |
211 |
simError(); |
212 |
} |
213 |
|
214 |
#ifdef IS_MPI |
215 |
sprintf( checkPointMsg, "LJ_FF functions succesfully wrapped." ); |
216 |
MPIcheckPoint(); |
217 |
#endif // is_mpi |
218 |
} |
219 |
|
220 |
|
221 |
void LJfunctionWrapper( void (*p1)( int* ident, double* mass, double* epslon, |
222 |
double* sigma, int* status ), |
223 |
void (*p2)( int*, int*, int* ), |
224 |
void (*p3)( double*,double*,double*,double*, |
225 |
short int*, int* ) ){ |
226 |
|
227 |
|
228 |
newLJtype = p1; |
229 |
initLJfortran = p2; |
230 |
currentLJwrap->setLJfortran( p3 ); |
231 |
} |
232 |
|
233 |
|
234 |
|
235 |
void LJ_FF::initializeAtoms( void ){ |
236 |
|
237 |
class LinkedType { |
238 |
public: |
239 |
LinkedType(){ |
240 |
next = NULL; |
241 |
name[0] = '\0'; |
242 |
} |
243 |
~LinkedType(){ if( next != NULL ) delete next; } |
244 |
|
245 |
LinkedType* find(char* key){ |
246 |
if( !strcmp(name, key) ) return this; |
247 |
if( next != NULL ) return next->find(key); |
248 |
return NULL; |
249 |
} |
250 |
|
251 |
|
252 |
void add( atomStruct &info ){ |
253 |
|
254 |
// check for duplicates |
255 |
|
256 |
if( !strcmp( info.name, name ) ){ |
257 |
sprintf( painCave.errMsg, |
258 |
"Duplicate LJ atom type \"%s\" found in " |
259 |
"the LJ_FF param file./n", |
260 |
name ); |
261 |
painCave.isFatal = 1; |
262 |
simError(); |
263 |
} |
264 |
|
265 |
if( next != NULL ) next->add(info); |
266 |
else{ |
267 |
next = new LinkedType(); |
268 |
strcpy(next->name, info.name); |
269 |
next->mass = info.mass; |
270 |
next->epslon = info.epslon; |
271 |
next->sigma = info.sigma; |
272 |
next->ident = info.ident; |
273 |
} |
274 |
} |
275 |
|
276 |
|
277 |
#ifdef IS_MPI |
278 |
|
279 |
void duplicate( atomStruct &info ){ |
280 |
strcpy(info.name, name); |
281 |
info.mass = mass; |
282 |
info.epslon = epslon; |
283 |
info.sigma = sigma; |
284 |
info.ident = ident; |
285 |
info.last = 0; |
286 |
} |
287 |
|
288 |
|
289 |
#endif |
290 |
|
291 |
char name[15]; |
292 |
double mass; |
293 |
double epslon; |
294 |
double sigma; |
295 |
int ident; |
296 |
LinkedType* next; |
297 |
}; |
298 |
|
299 |
LinkedType* headAtomType; |
300 |
LinkedType* currentAtomType; |
301 |
atomStruct info; |
302 |
info.last = 1; // initialize last to have the last set. |
303 |
// if things go well, last will be set to 0 |
304 |
|
305 |
int i; |
306 |
int identNum; |
307 |
|
308 |
Atom** the_atoms; |
309 |
int nAtoms; |
310 |
the_atoms = entry_plug->atoms; |
311 |
nAtoms = entry_plug->n_atoms; |
312 |
|
313 |
|
314 |
#ifdef IS_MPI |
315 |
if( worldRank == 0 ){ |
316 |
#endif |
317 |
|
318 |
// read in the atom types. |
319 |
|
320 |
headAtomType = new LinkedType; |
321 |
|
322 |
fastForward( "AtomTypes", "initializeAtoms" ); |
323 |
|
324 |
// we are now at the AtomTypes section. |
325 |
|
326 |
eof_test = fgets( readLine, sizeof(readLine), frcFile ); |
327 |
lineNum++; |
328 |
|
329 |
|
330 |
// read a line, and start parseing out the atom types |
331 |
|
332 |
if( eof_test == NULL ){ |
333 |
sprintf( painCave.errMsg, |
334 |
"Error in reading Atoms from force file at line %d.\n", |
335 |
lineNum ); |
336 |
painCave.isFatal = 1; |
337 |
simError(); |
338 |
} |
339 |
|
340 |
identNum = 1; |
341 |
// stop reading at end of file, or at next section |
342 |
while( readLine[0] != '#' && eof_test != NULL ){ |
343 |
|
344 |
// toss comment lines |
345 |
if( readLine[0] != '!' ){ |
346 |
|
347 |
// the parser returns 0 if the line was blank |
348 |
if( parseAtomLJ( readLine, lineNum, info ) ){ |
349 |
info.ident = identNum; |
350 |
headAtomType->add( info );; |
351 |
identNum++; |
352 |
} |
353 |
} |
354 |
eof_test = fgets( readLine, sizeof(readLine), frcFile ); |
355 |
lineNum++; |
356 |
} |
357 |
|
358 |
#ifdef IS_MPI |
359 |
|
360 |
// send out the linked list to all the other processes |
361 |
|
362 |
sprintf( checkPointMsg, |
363 |
"LJ_FF atom structures read successfully." ); |
364 |
MPIcheckPoint(); |
365 |
|
366 |
currentAtomType = headAtomType->next; //skip the first element who is a place holder. |
367 |
while( currentAtomType != NULL ){ |
368 |
currentAtomType->duplicate( info ); |
369 |
|
370 |
|
371 |
|
372 |
sendFrcStruct( &info, mpiAtomStructType ); |
373 |
|
374 |
sprintf( checkPointMsg, |
375 |
"successfully sent lJ force type: \"%s\"\n", |
376 |
info.name ); |
377 |
MPIcheckPoint(); |
378 |
|
379 |
currentAtomType = currentAtomType->next; |
380 |
} |
381 |
info.last = 1; |
382 |
sendFrcStruct( &info, mpiAtomStructType ); |
383 |
|
384 |
} |
385 |
|
386 |
else{ |
387 |
|
388 |
// listen for node 0 to send out the force params |
389 |
|
390 |
MPIcheckPoint(); |
391 |
|
392 |
headAtomType = new LinkedType; |
393 |
recieveFrcStruct( &info, mpiAtomStructType ); |
394 |
|
395 |
while( !info.last ){ |
396 |
|
397 |
|
398 |
|
399 |
headAtomType->add( info ); |
400 |
|
401 |
MPIcheckPoint(); |
402 |
|
403 |
recieveFrcStruct( &info, mpiAtomStructType ); |
404 |
} |
405 |
} |
406 |
#endif // is_mpi |
407 |
|
408 |
// call new A_types in fortran |
409 |
|
410 |
int isError; |
411 |
currentAtomType = headAtomType; |
412 |
while( currentAtomType != NULL ){ |
413 |
|
414 |
if( currentAtomType->name[0] != '\0' ){ |
415 |
isError = 0; |
416 |
newLJtype( &(currentAtomType->ident), |
417 |
&(currentAtomType->mass), |
418 |
&(currentAtomType->epslon), |
419 |
&(currentAtomType->sigma), |
420 |
&isError ); |
421 |
if( isError ){ |
422 |
sprintf( painCave.errMsg, |
423 |
"Error initializing the \"%s\" atom type in fortran\n", |
424 |
currentAtomType->name ); |
425 |
painCave.isFatal = 1; |
426 |
simError(); |
427 |
} |
428 |
} |
429 |
currentAtomType = currentAtomType->next; |
430 |
} |
431 |
|
432 |
#ifdef IS_MPI |
433 |
sprintf( checkPointMsg, |
434 |
"LJ_FF atom structures successfully sent to fortran\n" ); |
435 |
MPIcheckPoint(); |
436 |
#endif // is_mpi |
437 |
|
438 |
|
439 |
|
440 |
// initialize the atoms |
441 |
|
442 |
double bigSigma = 0.0; |
443 |
Atom* thisAtom; |
444 |
|
445 |
for( i=0; i<nAtoms; i++ ){ |
446 |
|
447 |
currentAtomType = headAtomType->find( the_atoms[i]->getType() ); |
448 |
if( currentAtomType == NULL ){ |
449 |
sprintf( painCave.errMsg, |
450 |
"AtomType error, %s not found in force file.\n", |
451 |
the_atoms[i]->getType() ); |
452 |
painCave.isFatal = 1; |
453 |
simError(); |
454 |
} |
455 |
|
456 |
the_atoms[i]->setMass( currentAtomType->mass ); |
457 |
the_atoms[i]->setEpslon( currentAtomType->epslon ); |
458 |
the_atoms[i]->setSigma( currentAtomType->sigma ); |
459 |
the_atoms[i]->setIdent( currentAtomType->ident ); |
460 |
the_atoms[i]->setLJ(); |
461 |
|
462 |
if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma; |
463 |
} |
464 |
|
465 |
|
466 |
#ifdef IS_MPI |
467 |
double tempBig = bigSigma; |
468 |
MPI::COMM_WORLD.Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX ); |
469 |
#endif //is_mpi |
470 |
|
471 |
//calc rCut and rList |
472 |
|
473 |
entry_plug->rCut = 2.5 * bigSigma; |
474 |
if(entry_plug->rCut > (entry_plug->box_x / 2.0)) entry_plug->rCut = entry_plug->box_x / 2.0; |
475 |
if(entry_plug->rCut > (entry_plug->box_y / 2.0)) entry_plug->rCut = entry_plug->box_y / 2.0; |
476 |
if(entry_plug->rCut > (entry_plug->box_z / 2.0)) entry_plug->rCut = entry_plug->box_z / 2.0; |
477 |
|
478 |
entry_plug->rList = entry_plug->rCut + 1.0; |
479 |
|
480 |
// clean up the memory |
481 |
|
482 |
delete headAtomType; |
483 |
|
484 |
#ifdef IS_MPI |
485 |
sprintf( checkPointMsg, "LJ_FF atoms initialized succesfully" ); |
486 |
MPIcheckPoint(); |
487 |
#endif // is_mpi |
488 |
|
489 |
initFortran(); |
490 |
entry_plug->refreshSim(); |
491 |
|
492 |
} |
493 |
|
494 |
void LJ_FF::initializeBonds( bond_pair* the_bonds ){ |
495 |
|
496 |
if( entry_plug->n_bonds ){ |
497 |
sprintf( painCave.errMsg, |
498 |
"LJ_FF does not support bonds.\n" ); |
499 |
painCave.isFatal = 1; |
500 |
simError(); |
501 |
} |
502 |
#ifdef IS_MPI |
503 |
MPIcheckPoint(); |
504 |
#endif // is_mpi |
505 |
|
506 |
} |
507 |
|
508 |
void LJ_FF::initializeBends( bend_set* the_bends ){ |
509 |
|
510 |
if( entry_plug->n_bends ){ |
511 |
sprintf( painCave.errMsg, |
512 |
"LJ_FF does not support bends.\n" ); |
513 |
painCave.isFatal = 1; |
514 |
simError(); |
515 |
} |
516 |
#ifdef IS_MPI |
517 |
MPIcheckPoint(); |
518 |
#endif // is_mpi |
519 |
|
520 |
} |
521 |
|
522 |
void LJ_FF::initializeTorsions( torsion_set* the_torsions ){ |
523 |
|
524 |
if( entry_plug->n_torsions ){ |
525 |
sprintf( painCave.errMsg, |
526 |
"LJ_FF does not support torsions.\n" ); |
527 |
painCave.isFatal = 1; |
528 |
simError(); |
529 |
} |
530 |
#ifdef IS_MPI |
531 |
MPIcheckPoint(); |
532 |
#endif // is_mpi |
533 |
|
534 |
} |
535 |
|
536 |
void LJ_FF::doForces( int calcPot ){ |
537 |
|
538 |
int i, isError; |
539 |
double* frc; |
540 |
double* pos; |
541 |
double* tau; |
542 |
short int passedCalcPot = (short int)calcPot; |
543 |
|
544 |
// forces are zeroed here, before any are acumulated. |
545 |
// NOTE: do not rezero the forces in Fortran. |
546 |
|
547 |
for(i=0; i<entry_plug->n_atoms; i++){ |
548 |
entry_plug->atoms[i]->zeroForces(); |
549 |
} |
550 |
|
551 |
frc = Atom::getFrcArray(); |
552 |
pos = Atom::getPosArray(); |
553 |
tau = entry_plug->tau; |
554 |
|
555 |
isError = 0; |
556 |
doLJfortran( pos, frc, &(entry_plug->lrPot), tau, &passedCalcPot, &isError ); |
557 |
|
558 |
|
559 |
if( isError ){ |
560 |
sprintf( painCave.errMsg, |
561 |
"Error returned from the fortran force calculation.\n" ); |
562 |
painCave.isFatal = 1; |
563 |
simError(); |
564 |
} |
565 |
|
566 |
#ifdef IS_MPI |
567 |
sprintf( checkPointMsg, |
568 |
"returned from the force calculation.\n" ); |
569 |
MPIcheckPoint(); |
570 |
#endif // is_mpi |
571 |
|
572 |
} |
573 |
|
574 |
void LJ_FF::initFortran( void ){ |
575 |
|
576 |
int nLocal = entry_plug->n_atoms; |
577 |
int *ident; |
578 |
int isError; |
579 |
int i; |
580 |
|
581 |
ident = new int[nLocal]; |
582 |
|
583 |
for(i=0; i<nLocal; i++){ |
584 |
ident[i] = entry_plug->atoms[i]->getIdent(); |
585 |
} |
586 |
|
587 |
isError = 0; |
588 |
initLJfortran( &nLocal, ident, &isError ); |
589 |
|
590 |
if(isError){ |
591 |
sprintf( painCave.errMsg, |
592 |
"LJ_FF error: There was an error initializing the component list in fortran.\n" ); |
593 |
painCave.isFatal = 1; |
594 |
simError(); |
595 |
} |
596 |
|
597 |
|
598 |
#ifdef IS_MPI |
599 |
sprintf( checkPointMsg, "LJ_FF successfully initialized the fortran component list.\n" ); |
600 |
MPIcheckPoint(); |
601 |
#endif // is_mpi |
602 |
|
603 |
delete[] ident; |
604 |
|
605 |
} |
606 |
|
607 |
|
608 |
void LJ_FF::fastForward( char* stopText, char* searchOwner ){ |
609 |
|
610 |
int foundText = 0; |
611 |
char* the_token; |
612 |
|
613 |
rewind( frcFile ); |
614 |
lineNum = 0; |
615 |
|
616 |
eof_test = fgets( readLine, sizeof(readLine), frcFile ); |
617 |
lineNum++; |
618 |
if( eof_test == NULL ){ |
619 |
sprintf( painCave.errMsg, "Error fast forwarding force file for %s: " |
620 |
" file is empty.\n", |
621 |
searchOwner ); |
622 |
painCave.isFatal = 1; |
623 |
simError(); |
624 |
} |
625 |
|
626 |
|
627 |
while( !foundText ){ |
628 |
while( eof_test != NULL && readLine[0] != '#' ){ |
629 |
eof_test = fgets( readLine, sizeof(readLine), frcFile ); |
630 |
lineNum++; |
631 |
} |
632 |
if( eof_test == NULL ){ |
633 |
sprintf( painCave.errMsg, |
634 |
"Error fast forwarding force file for %s at " |
635 |
"line %d: file ended unexpectedly.\n", |
636 |
searchOwner, |
637 |
lineNum ); |
638 |
painCave.isFatal = 1; |
639 |
simError(); |
640 |
} |
641 |
|
642 |
the_token = strtok( readLine, " ,;\t#\n" ); |
643 |
foundText = !strcmp( stopText, the_token ); |
644 |
|
645 |
if( !foundText ){ |
646 |
eof_test = fgets( readLine, sizeof(readLine), frcFile ); |
647 |
lineNum++; |
648 |
|
649 |
if( eof_test == NULL ){ |
650 |
sprintf( painCave.errMsg, |
651 |
"Error fast forwarding force file for %s at " |
652 |
"line %d: file ended unexpectedly.\n", |
653 |
searchOwner, |
654 |
lineNum ); |
655 |
painCave.isFatal = 1; |
656 |
simError(); |
657 |
} |
658 |
} |
659 |
} |
660 |
} |
661 |
|
662 |
|
663 |
|
664 |
int parseAtom( char *lineBuffer, int lineNum, atomStruct &info ){ |
665 |
|
666 |
char* the_token; |
667 |
|
668 |
the_token = strtok( lineBuffer, " \n\t,;" ); |
669 |
if( the_token != NULL ){ |
670 |
|
671 |
strcpy( info.name, the_token ); |
672 |
|
673 |
if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ |
674 |
sprintf( painCave.errMsg, |
675 |
"Error parseing AtomTypes: line %d\n", lineNum ); |
676 |
painCave.isFatal = 1; |
677 |
simError(); |
678 |
} |
679 |
|
680 |
info.mass = atof( the_token ); |
681 |
|
682 |
if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ |
683 |
sprintf( painCave.errMsg, |
684 |
"Error parseing AtomTypes: line %d\n", lineNum ); |
685 |
painCave.isFatal = 1; |
686 |
simError(); |
687 |
} |
688 |
|
689 |
info.epslon = atof( the_token ); |
690 |
|
691 |
if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ |
692 |
sprintf( painCave.errMsg, |
693 |
"Error parseing AtomTypes: line %d\n", lineNum ); |
694 |
painCave.isFatal = 1; |
695 |
simError(); |
696 |
} |
697 |
|
698 |
info.sigma = atof( the_token ); |
699 |
|
700 |
return 1; |
701 |
} |
702 |
else return 0; |
703 |
} |