9 |
|
#include "SRI.hpp" |
10 |
|
#include "simError.h" |
11 |
|
|
12 |
+ |
// Declare the structures that will be passed by the parser and MPI |
13 |
|
|
13 |
– |
#ifdef IS_MPI |
14 |
– |
|
15 |
– |
#include "mpiForceField.h" |
16 |
– |
|
17 |
– |
|
18 |
– |
// Declare the structures that will be passed by MPI |
19 |
– |
|
14 |
|
typedef struct{ |
15 |
|
char name[15]; |
16 |
|
double mass; |
17 |
|
double epslon; |
18 |
|
double sigma; |
19 |
+ |
int ident; |
20 |
|
int last; // 0 -> default |
21 |
< |
// 1 -> tells nodes to stop listening |
21 |
> |
// 1 -> in MPI: tells nodes to stop listening |
22 |
|
} atomStruct; |
23 |
+ |
|
24 |
+ |
int parseAtomLJ( char *lineBuffer, int lineNum, atomStruct &info ); |
25 |
+ |
|
26 |
+ |
#ifdef IS_MPI |
27 |
+ |
#include "mpiForceField.h" |
28 |
+ |
|
29 |
|
MPI_Datatype mpiAtomStructType; |
30 |
|
|
31 |
|
#endif |
32 |
|
|
33 |
|
|
34 |
+ |
// declaration of functions needed to wrap the fortran module |
35 |
|
|
36 |
+ |
extern "C" { |
37 |
+ |
void forcefactory_( char* forceName, |
38 |
+ |
int* status, |
39 |
+ |
void (*wrapFunction)( void (*p1)( int* ident, |
40 |
+ |
double* mass, |
41 |
+ |
double* epslon, |
42 |
+ |
double* sigma, |
43 |
+ |
int* status ), |
44 |
+ |
void (*p2)( int *nLocal, |
45 |
+ |
int *identArray, |
46 |
+ |
int *isError ), |
47 |
+ |
void (*p3)( double* positionArray, |
48 |
+ |
double* forceArray, |
49 |
+ |
double* potentialEnergy, |
50 |
+ |
short int* doPotentialCalc )), |
51 |
+ |
int forceNameLength ); |
52 |
+ |
} |
53 |
+ |
|
54 |
+ |
|
55 |
+ |
void LJfunctionWrapper( void (*p1)( int* ident, double* mass, double* epslon, |
56 |
+ |
double* sigma, int* status ), |
57 |
+ |
void (*p2)( int *nLocal, int *identArray, int *isError ), |
58 |
+ |
void (*p3)( double* positionArray,double* forceArray, |
59 |
+ |
double* potentialEnergy, |
60 |
+ |
short int* doPotentialCalc ) ); |
61 |
+ |
|
62 |
+ |
void (*newLJtype)( int* ident, double* mass, double* epslon, double* sigma, |
63 |
+ |
int* status ); |
64 |
+ |
|
65 |
+ |
void (*initLJfortran) ( int *nLocal, int *identArray, int *isError ); |
66 |
+ |
|
67 |
+ |
LJ_FF* currentLJwrap; |
68 |
+ |
|
69 |
+ |
|
70 |
+ |
//**************************************************************** |
71 |
+ |
// begins the actual forcefield stuff. |
72 |
+ |
//**************************************************************** |
73 |
+ |
|
74 |
+ |
|
75 |
|
LJ_FF::LJ_FF(){ |
76 |
|
|
77 |
|
char fileName[200]; |
80 |
|
char temp[200]; |
81 |
|
char errMsg[1000]; |
82 |
|
|
83 |
+ |
// do the funtion wrapping |
84 |
+ |
currentLJwrap = this; |
85 |
+ |
wrapMe(); |
86 |
+ |
|
87 |
|
#ifdef IS_MPI |
88 |
|
int i; |
89 |
|
|
91 |
|
// Init the atomStruct mpi type |
92 |
|
|
93 |
|
atomStruct atomProto; // mpiPrototype |
94 |
< |
int atomBC[3] = {15,3,1}; // block counts |
94 |
> |
int atomBC[3] = {15,3,2}; // block counts |
95 |
|
MPI_Aint atomDspls[3]; // displacements |
96 |
|
MPI_Datatype atomMbrTypes[3]; // member mpi types |
97 |
|
|
98 |
|
MPI_Address(&atomProto.name, &atomDspls[0]); |
99 |
|
MPI_Address(&atomProto.mass, &atomDspls[1]); |
100 |
< |
MPI_Address(&atomProto.last, &atomDspls[2]); |
100 |
> |
MPI_Address(&atomProto.ident, &atomDspls[2]); |
101 |
|
|
102 |
|
atomMbrTypes[0] = MPI_CHAR; |
103 |
|
atomMbrTypes[1] = MPI_DOUBLE; |
180 |
|
#endif // is_mpi |
181 |
|
} |
182 |
|
|
183 |
+ |
|
184 |
+ |
void LJ_FF::wrapMe( void ){ |
185 |
+ |
|
186 |
+ |
char* currentFF = "LJ"; |
187 |
+ |
int isError = 0; |
188 |
+ |
|
189 |
+ |
forcefactory_( currentFF, &isError, LJfunctionWrapper, strlen(currentFF) ); |
190 |
+ |
|
191 |
+ |
if( isError ){ |
192 |
+ |
|
193 |
+ |
sprintf( painCave.errMsg, |
194 |
+ |
"LJ_FF error: an error was returned from fortran when the " |
195 |
+ |
"the functions were being wrapped.\n" ); |
196 |
+ |
painCave.isFatal = 1; |
197 |
+ |
simError(); |
198 |
+ |
} |
199 |
+ |
|
200 |
+ |
#ifdef IS_MPI |
201 |
+ |
sprintf( checkPointMsg, "LJ_FF functions succesfully wrapped." ); |
202 |
+ |
MPIcheckPoint(); |
203 |
+ |
#endif // is_mpi |
204 |
+ |
} |
205 |
+ |
|
206 |
+ |
|
207 |
+ |
void LJfunctionWrapper( void (*p1)( int* ident, double* mass, double* epslon, |
208 |
+ |
double* sigma, int* status ), |
209 |
+ |
void (*p2)( int*, int*, int* ), |
210 |
+ |
void (*p3)( double* positionArray,double* forceArray, |
211 |
+ |
double* potentialEnergy, |
212 |
+ |
short int* doPotentialCalc ) ){ |
213 |
+ |
|
214 |
+ |
|
215 |
+ |
newLJtype = p1; |
216 |
+ |
initLJfortran = p2; |
217 |
+ |
currentLJwrap->setLJfortran( p3 ); |
218 |
+ |
} |
219 |
+ |
|
220 |
+ |
|
221 |
+ |
|
222 |
|
void LJ_FF::initializeAtoms( void ){ |
223 |
|
|
224 |
|
class LinkedType { |
235 |
|
return NULL; |
236 |
|
} |
237 |
|
|
238 |
< |
#ifdef IS_MPI |
238 |
> |
|
239 |
|
void add( atomStruct &info ){ |
240 |
+ |
|
241 |
+ |
// check for duplicates |
242 |
+ |
|
243 |
+ |
if( !strcmp( info.name, name ) ){ |
244 |
+ |
sprintf( painCave.errMsg, |
245 |
+ |
"Duplicate LJ atom type \"%s\" found in " |
246 |
+ |
"the LJ_FF param file./n", |
247 |
+ |
name ); |
248 |
+ |
painCave.isFatal = 1; |
249 |
+ |
simError(); |
250 |
+ |
} |
251 |
+ |
|
252 |
|
if( next != NULL ) next->add(info); |
253 |
|
else{ |
254 |
|
next = new LinkedType(); |
256 |
|
next->mass = info.mass; |
257 |
|
next->epslon = info.epslon; |
258 |
|
next->sigma = info.sigma; |
259 |
+ |
next->ident = info.ident; |
260 |
|
} |
261 |
|
} |
262 |
|
|
263 |
+ |
|
264 |
+ |
#ifdef IS_MPI |
265 |
+ |
|
266 |
|
void duplicate( atomStruct &info ){ |
267 |
|
strcpy(info.name, name); |
268 |
|
info.mass = mass; |
269 |
|
info.epslon = epslon; |
270 |
|
info.sigma = sigma; |
271 |
+ |
info.ident = ident; |
272 |
|
info.last = 0; |
273 |
|
} |
274 |
|
|
279 |
|
double mass; |
280 |
|
double epslon; |
281 |
|
double sigma; |
282 |
+ |
int ident; |
283 |
|
LinkedType* next; |
284 |
|
}; |
285 |
|
|
286 |
|
LinkedType* headAtomType; |
287 |
|
LinkedType* currentAtomType; |
186 |
– |
LinkedType* tempAtomType; |
187 |
– |
|
188 |
– |
#ifdef IS_MPI |
288 |
|
atomStruct info; |
289 |
|
info.last = 1; // initialize last to have the last set. |
290 |
|
// if things go well, last will be set to 0 |
192 |
– |
#endif |
193 |
– |
|
291 |
|
|
195 |
– |
char readLine[500]; |
196 |
– |
char* the_token; |
197 |
– |
char* eof_test; |
198 |
– |
int foundAtom = 0; |
199 |
– |
int lineNum = 0; |
292 |
|
int i; |
293 |
< |
|
293 |
> |
int identNum; |
294 |
|
|
203 |
– |
////////////////////////////////////////////////// |
204 |
– |
// a quick water fix |
205 |
– |
|
206 |
– |
double waterI[3][3]; |
207 |
– |
waterI[0][0] = 1.76958347772500; |
208 |
– |
waterI[0][1] = 0.0; |
209 |
– |
waterI[0][2] = 0.0; |
210 |
– |
|
211 |
– |
waterI[1][0] = 0.0; |
212 |
– |
waterI[1][1] = 0.614537057924513; |
213 |
– |
waterI[1][2] = 0.0; |
214 |
– |
|
215 |
– |
waterI[2][0] = 0.0; |
216 |
– |
waterI[2][1] = 0.0; |
217 |
– |
waterI[2][2] = 1.15504641980049; |
218 |
– |
|
219 |
– |
|
220 |
– |
double headI[3][3]; |
221 |
– |
headI[0][0] = 1125; |
222 |
– |
headI[0][1] = 0.0; |
223 |
– |
headI[0][2] = 0.0; |
224 |
– |
|
225 |
– |
headI[1][0] = 0.0; |
226 |
– |
headI[1][1] = 1125; |
227 |
– |
headI[1][2] = 0.0; |
228 |
– |
|
229 |
– |
headI[2][0] = 0.0; |
230 |
– |
headI[2][1] = 0.0; |
231 |
– |
headI[2][2] = 250; |
232 |
– |
|
233 |
– |
|
234 |
– |
|
235 |
– |
////////////////////////////////////////////////// |
236 |
– |
|
295 |
|
Atom** the_atoms; |
296 |
|
int nAtoms; |
297 |
|
the_atoms = entry_plug->atoms; |
303 |
|
#endif |
304 |
|
|
305 |
|
// read in the atom types. |
306 |
< |
|
249 |
< |
rewind( frcFile ); |
306 |
> |
|
307 |
|
headAtomType = new LinkedType; |
251 |
– |
currentAtomType = headAtomType; |
308 |
|
|
309 |
< |
eof_test = fgets( readLine, sizeof(readLine), frcFile ); |
310 |
< |
lineNum++; |
255 |
< |
if( eof_test == NULL ){ |
256 |
< |
sprintf( painCave.errMsg, "Error in reading Atoms from force file.\n" ); |
257 |
< |
painCave.isFatal = 1; |
258 |
< |
simError(); |
259 |
< |
} |
260 |
< |
|
261 |
< |
|
262 |
< |
while( !foundAtom ){ |
263 |
< |
while( eof_test != NULL && readLine[0] != '#' ){ |
264 |
< |
eof_test = fgets( readLine, sizeof(readLine), frcFile ); |
265 |
< |
lineNum++; |
266 |
< |
} |
267 |
< |
if( eof_test == NULL ){ |
268 |
< |
sprintf( painCave.errMsg, |
269 |
< |
"Error in reading Atoms from force file at line %d.\n", |
270 |
< |
lineNum ); |
271 |
< |
painCave.isFatal = 1; |
272 |
< |
simError(); |
273 |
< |
} |
274 |
< |
|
275 |
< |
the_token = strtok( readLine, " ,;\t#\n" ); |
276 |
< |
foundAtom = !strcmp( "AtomTypes", the_token ); |
277 |
< |
|
278 |
< |
if( !foundAtom ){ |
279 |
< |
eof_test = fgets( readLine, sizeof(readLine), frcFile ); |
280 |
< |
lineNum++; |
281 |
< |
|
282 |
< |
if( eof_test == NULL ){ |
283 |
< |
sprintf( painCave.errMsg, |
284 |
< |
"Error in reading Atoms from force file at line %d.\n", |
285 |
< |
lineNum ); |
286 |
< |
painCave.isFatal = 1; |
287 |
< |
simError(); |
288 |
< |
} |
289 |
< |
} |
290 |
< |
} |
291 |
< |
|
309 |
> |
fastForward( "AtomTypes", "initializeAtoms" ); |
310 |
> |
|
311 |
|
// we are now at the AtomTypes section. |
312 |
|
|
313 |
|
eof_test = fgets( readLine, sizeof(readLine), frcFile ); |
314 |
|
lineNum++; |
315 |
|
|
316 |
+ |
|
317 |
+ |
// read a line, and start parseing out the atom types |
318 |
+ |
|
319 |
|
if( eof_test == NULL ){ |
320 |
|
sprintf( painCave.errMsg, |
321 |
|
"Error in reading Atoms from force file at line %d.\n", |
324 |
|
simError(); |
325 |
|
} |
326 |
|
|
327 |
+ |
identNum = 1; |
328 |
+ |
// stop reading at end of file, or at next section |
329 |
|
while( readLine[0] != '#' && eof_test != NULL ){ |
330 |
< |
|
330 |
> |
|
331 |
> |
// toss comment lines |
332 |
|
if( readLine[0] != '!' ){ |
333 |
|
|
334 |
< |
the_token = strtok( readLine, " \n\t,;" ); |
335 |
< |
if( the_token != NULL ){ |
336 |
< |
|
337 |
< |
strcpy( currentAtomType->name, the_token ); |
338 |
< |
|
314 |
< |
if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ |
315 |
< |
sprintf( painCave.errMsg, |
316 |
< |
"Error parseing AtomTypes: line %d\n", lineNum ); |
317 |
< |
painCave.isFatal = 1; |
318 |
< |
simError(); |
319 |
< |
} |
320 |
< |
|
321 |
< |
sscanf( the_token, "%lf", ¤tAtomType->mass ); |
322 |
< |
|
323 |
< |
if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ |
324 |
< |
sprintf( painCave.errMsg, |
325 |
< |
"Error parseing AtomTypes: line %d\n", lineNum ); |
326 |
< |
painCave.isFatal = 1; |
327 |
< |
simError(); |
328 |
< |
} |
329 |
< |
|
330 |
< |
sscanf( the_token, "%lf", ¤tAtomType->epslon ); |
331 |
< |
|
332 |
< |
if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ |
333 |
< |
sprintf( painCave.errMsg, |
334 |
< |
"Error parseing AtomTypes: line %d\n", lineNum ); |
335 |
< |
painCave.isFatal = 1; |
336 |
< |
simError(); |
337 |
< |
} |
338 |
< |
|
339 |
< |
sscanf( the_token, "%lf", ¤tAtomType->sigma ); |
334 |
> |
// the parser returns 0 if the line was blank |
335 |
> |
if( parseAtomLJ( readLine, lineNum, info ) ){ |
336 |
> |
info.ident = identNum; |
337 |
> |
headAtomType->add( info );; |
338 |
> |
identNum++; |
339 |
|
} |
340 |
|
} |
342 |
– |
|
343 |
– |
tempAtomType = new LinkedType; |
344 |
– |
currentAtomType->next = tempAtomType; |
345 |
– |
currentAtomType = tempAtomType; |
346 |
– |
|
341 |
|
eof_test = fgets( readLine, sizeof(readLine), frcFile ); |
342 |
|
lineNum++; |
343 |
|
} |
350 |
|
"LJ_FF atom structures read successfully." ); |
351 |
|
MPIcheckPoint(); |
352 |
|
|
353 |
< |
currentAtomType = headAtomType; |
353 |
> |
currentAtomType = headAtomType->next; //skip the first element who is a place holder. |
354 |
|
while( currentAtomType != NULL ){ |
355 |
|
currentAtomType->duplicate( info ); |
356 |
+ |
|
357 |
+ |
|
358 |
+ |
|
359 |
|
sendFrcStruct( &info, mpiAtomStructType ); |
360 |
+ |
|
361 |
+ |
sprintf( checkPointMsg, |
362 |
+ |
"successfully sent lJ force type: \"%s\"\n", |
363 |
+ |
info.name ); |
364 |
+ |
MPIcheckPoint(); |
365 |
+ |
|
366 |
|
currentAtomType = currentAtomType->next; |
367 |
|
} |
368 |
|
info.last = 1; |
378 |
|
|
379 |
|
headAtomType = new LinkedType; |
380 |
|
recieveFrcStruct( &info, mpiAtomStructType ); |
381 |
+ |
|
382 |
|
while( !info.last ){ |
383 |
|
|
384 |
+ |
|
385 |
+ |
|
386 |
|
headAtomType->add( info ); |
387 |
+ |
|
388 |
+ |
MPIcheckPoint(); |
389 |
+ |
|
390 |
|
recieveFrcStruct( &info, mpiAtomStructType ); |
391 |
|
} |
392 |
|
} |
393 |
|
#endif // is_mpi |
394 |
|
|
395 |
+ |
// call new A_types in fortran |
396 |
|
|
397 |
+ |
int isError; |
398 |
+ |
currentAtomType = headAtomType; |
399 |
+ |
while( currentAtomType != NULL ){ |
400 |
+ |
|
401 |
+ |
if( currentAtomType->name[0] != '\0' ){ |
402 |
+ |
isError = 0; |
403 |
+ |
newLJtype( &(currentAtomType->ident), |
404 |
+ |
&(currentAtomType->mass), |
405 |
+ |
&(currentAtomType->epslon), |
406 |
+ |
&(currentAtomType->sigma), |
407 |
+ |
&isError ); |
408 |
+ |
if( isError ){ |
409 |
+ |
sprintf( painCave.errMsg, |
410 |
+ |
"Error initializing the \"%s\" atom type in fortran\n", |
411 |
+ |
currentAtomType->name ); |
412 |
+ |
painCave.isFatal = 1; |
413 |
+ |
simError(); |
414 |
+ |
} |
415 |
+ |
} |
416 |
+ |
currentAtomType = currentAtomType->next; |
417 |
+ |
} |
418 |
+ |
|
419 |
+ |
#ifdef IS_MPI |
420 |
+ |
sprintf( checkPointMsg, |
421 |
+ |
"LJ_FF atom structures successfully sent to fortran\n" ); |
422 |
+ |
MPIcheckPoint(); |
423 |
+ |
#endif // is_mpi |
424 |
+ |
|
425 |
+ |
|
426 |
+ |
|
427 |
|
// initialize the atoms |
428 |
|
|
429 |
+ |
double bigSigma = 0.0; |
430 |
|
Atom* thisAtom; |
431 |
|
|
432 |
|
for( i=0; i<nAtoms; i++ ){ |
443 |
|
the_atoms[i]->setMass( currentAtomType->mass ); |
444 |
|
the_atoms[i]->setEpslon( currentAtomType->epslon ); |
445 |
|
the_atoms[i]->setSigma( currentAtomType->sigma ); |
446 |
+ |
the_atoms[i]->setIdent( currentAtomType->ident ); |
447 |
|
the_atoms[i]->setLJ(); |
448 |
+ |
|
449 |
+ |
if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma; |
450 |
|
} |
451 |
|
|
452 |
+ |
|
453 |
+ |
#ifdef IS_MPI |
454 |
+ |
double tempBig = bigSigma; |
455 |
+ |
MPI::COMM_WORLD.Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX ); |
456 |
+ |
#endif //is_mpi |
457 |
|
|
458 |
+ |
//calc rCut and rList |
459 |
+ |
|
460 |
+ |
entry_plug->rCut = 2.5 * bigSigma; |
461 |
+ |
if(entry_plug->rCut > (entry_plug->box_x / 2.0)) entry_plug->rCut = entry_plug->box_x / 2.0; |
462 |
+ |
if(entry_plug->rCut > (entry_plug->box_y / 2.0)) entry_plug->rCut = entry_plug->box_y / 2.0; |
463 |
+ |
if(entry_plug->rCut > (entry_plug->box_z / 2.0)) entry_plug->rCut = entry_plug->box_z / 2.0; |
464 |
+ |
|
465 |
+ |
entry_plug->rList = entry_plug->rCut + 1.0; |
466 |
+ |
|
467 |
|
// clean up the memory |
468 |
|
|
469 |
|
delete headAtomType; |
473 |
|
MPIcheckPoint(); |
474 |
|
#endif // is_mpi |
475 |
|
|
476 |
+ |
initFortran(); |
477 |
+ |
entry_plug->refreshSim(); |
478 |
+ |
|
479 |
|
} |
480 |
|
|
481 |
|
void LJ_FF::initializeBonds( bond_pair* the_bonds ){ |
519 |
|
#endif // is_mpi |
520 |
|
|
521 |
|
} |
522 |
+ |
|
523 |
+ |
|
524 |
+ |
void LJ_FF::fastForward( char* stopText, char* searchOwner ){ |
525 |
+ |
|
526 |
+ |
int foundText = 0; |
527 |
+ |
char* the_token; |
528 |
+ |
|
529 |
+ |
rewind( frcFile ); |
530 |
+ |
lineNum = 0; |
531 |
+ |
|
532 |
+ |
eof_test = fgets( readLine, sizeof(readLine), frcFile ); |
533 |
+ |
lineNum++; |
534 |
+ |
if( eof_test == NULL ){ |
535 |
+ |
sprintf( painCave.errMsg, "Error fast forwarding force file for %s: " |
536 |
+ |
" file is empty.\n", |
537 |
+ |
searchOwner ); |
538 |
+ |
painCave.isFatal = 1; |
539 |
+ |
simError(); |
540 |
+ |
} |
541 |
+ |
|
542 |
+ |
|
543 |
+ |
while( !foundText ){ |
544 |
+ |
while( eof_test != NULL && readLine[0] != '#' ){ |
545 |
+ |
eof_test = fgets( readLine, sizeof(readLine), frcFile ); |
546 |
+ |
lineNum++; |
547 |
+ |
} |
548 |
+ |
if( eof_test == NULL ){ |
549 |
+ |
sprintf( painCave.errMsg, |
550 |
+ |
"Error fast forwarding force file for %s at " |
551 |
+ |
"line %d: file ended unexpectedly.\n", |
552 |
+ |
searchOwner, |
553 |
+ |
lineNum ); |
554 |
+ |
painCave.isFatal = 1; |
555 |
+ |
simError(); |
556 |
+ |
} |
557 |
+ |
|
558 |
+ |
the_token = strtok( readLine, " ,;\t#\n" ); |
559 |
+ |
foundText = !strcmp( stopText, the_token ); |
560 |
+ |
|
561 |
+ |
if( !foundText ){ |
562 |
+ |
eof_test = fgets( readLine, sizeof(readLine), frcFile ); |
563 |
+ |
lineNum++; |
564 |
+ |
|
565 |
+ |
if( eof_test == NULL ){ |
566 |
+ |
sprintf( painCave.errMsg, |
567 |
+ |
"Error fast forwarding force file for %s at " |
568 |
+ |
"line %d: file ended unexpectedly.\n", |
569 |
+ |
searchOwner, |
570 |
+ |
lineNum ); |
571 |
+ |
painCave.isFatal = 1; |
572 |
+ |
simError(); |
573 |
+ |
} |
574 |
+ |
} |
575 |
+ |
} |
576 |
+ |
} |
577 |
+ |
|
578 |
+ |
|
579 |
+ |
|
580 |
+ |
int parseAtomLJ( char *lineBuffer, int lineNum, atomStruct &info ){ |
581 |
+ |
|
582 |
+ |
char* the_token; |
583 |
+ |
|
584 |
+ |
the_token = strtok( lineBuffer, " \n\t,;" ); |
585 |
+ |
if( the_token != NULL ){ |
586 |
+ |
|
587 |
+ |
strcpy( info.name, the_token ); |
588 |
+ |
|
589 |
+ |
if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ |
590 |
+ |
sprintf( painCave.errMsg, |
591 |
+ |
"Error parseing AtomTypes: line %d\n", lineNum ); |
592 |
+ |
painCave.isFatal = 1; |
593 |
+ |
simError(); |
594 |
+ |
} |
595 |
+ |
|
596 |
+ |
info.mass = atof( the_token ); |
597 |
+ |
|
598 |
+ |
if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ |
599 |
+ |
sprintf( painCave.errMsg, |
600 |
+ |
"Error parseing AtomTypes: line %d\n", lineNum ); |
601 |
+ |
painCave.isFatal = 1; |
602 |
+ |
simError(); |
603 |
+ |
} |
604 |
+ |
|
605 |
+ |
info.epslon = atof( the_token ); |
606 |
+ |
|
607 |
+ |
if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){ |
608 |
+ |
sprintf( painCave.errMsg, |
609 |
+ |
"Error parseing AtomTypes: line %d\n", lineNum ); |
610 |
+ |
painCave.isFatal = 1; |
611 |
+ |
simError(); |
612 |
+ |
} |
613 |
+ |
|
614 |
+ |
info.sigma = atof( the_token ); |
615 |
+ |
|
616 |
+ |
return 1; |
617 |
+ |
} |
618 |
+ |
else return 0; |
619 |
+ |
} |
620 |
+ |
|
621 |
+ |
|
622 |
+ |
void LJ_FF::doForces( int calcPot ){ |
623 |
+ |
|
624 |
+ |
int i; |
625 |
+ |
double* frc; |
626 |
+ |
double* pos; |
627 |
+ |
short int passedCalcPot = (short int)calcPot; |
628 |
+ |
|
629 |
+ |
// forces are zeroed here, before any are acumulated. |
630 |
+ |
// NOTE: do not rezero the forces in Fortran. |
631 |
+ |
|
632 |
+ |
for(i=0; i<entry_plug->n_atoms; i++){ |
633 |
+ |
entry_plug->atoms[i]->zeroForces(); |
634 |
+ |
} |
635 |
+ |
|
636 |
+ |
frc = Atom::getFrcArray(); |
637 |
+ |
pos = Atom::getPosArray(); |
638 |
+ |
|
639 |
+ |
// entry_plug->lrPot = -1; |
640 |
+ |
doLJfortran( pos, frc, &(entry_plug->lrPot), &passedCalcPot ); |
641 |
+ |
|
642 |
+ |
|
643 |
+ |
// fprintf( stderr, |
644 |
+ |
// "lrPot = %lf\n", entry_plug->lrPot ); |
645 |
+ |
|
646 |
+ |
} |
647 |
+ |
|
648 |
+ |
void LJ_FF::initFortran( void ){ |
649 |
+ |
|
650 |
+ |
int nLocal = entry_plug->n_atoms; |
651 |
+ |
int *ident; |
652 |
+ |
int isError; |
653 |
+ |
int i; |
654 |
+ |
|
655 |
+ |
ident = new int[nLocal]; |
656 |
+ |
|
657 |
+ |
for(i=0; i<nLocal; i++){ |
658 |
+ |
ident[i] = entry_plug->atoms[i]->getIdent(); |
659 |
+ |
} |
660 |
+ |
|
661 |
+ |
isError = 0; |
662 |
+ |
initLJfortran( &nLocal, ident, &isError ); |
663 |
+ |
|
664 |
+ |
if(isError){ |
665 |
+ |
sprintf( painCave.errMsg, |
666 |
+ |
"LJ_FF error: There was an error initializing the component list in fortran.\n" ); |
667 |
+ |
painCave.isFatal = 1; |
668 |
+ |
simError(); |
669 |
+ |
} |
670 |
+ |
|
671 |
+ |
|
672 |
+ |
#ifdef IS_MPI |
673 |
+ |
sprintf( checkPointMsg, "LJ_FF successfully initialized the fortran component list.\n" ); |
674 |
+ |
MPIcheckPoint(); |
675 |
+ |
#endif // is_mpi |
676 |
+ |
|
677 |
+ |
delete[] ident; |
678 |
+ |
|
679 |
+ |
} |
680 |
+ |
|