| 1 |
#include <iostream> |
| 2 |
#include <cmath> |
| 3 |
|
| 4 |
#include <stdio.h> |
| 5 |
#include <stdlib.h> |
| 6 |
#include <string.h> |
| 7 |
#include <unistd.h> |
| 8 |
#include <sys/types.h> |
| 9 |
#include <sys/stat.h> |
| 10 |
|
| 11 |
#include "ReadWrite.hpp" |
| 12 |
#include "simError.h" |
| 13 |
|
| 14 |
#ifdef IS_MPI |
| 15 |
#include <mpi.h> |
| 16 |
#include "mpiSimulation.hpp" |
| 17 |
#define TAKE_THIS_TAG_CHAR 0 |
| 18 |
#define TAKE_THIS_TAG_INT 1 |
| 19 |
|
| 20 |
namespace initFile{ |
| 21 |
void nodeZeroError( void ); |
| 22 |
void anonymousNodeDie( void ); |
| 23 |
} |
| 24 |
|
| 25 |
using namespace initFile; |
| 26 |
|
| 27 |
#endif // is_mpi |
| 28 |
|
| 29 |
InitializeFromFile :: InitializeFromFile( char *in_name ){ |
| 30 |
#ifdef IS_MPI |
| 31 |
if (worldRank == 0) { |
| 32 |
#endif |
| 33 |
|
| 34 |
c_in_file = fopen(in_name, "r"); |
| 35 |
if(c_in_file == NULL){ |
| 36 |
sprintf(painCave.errMsg, |
| 37 |
"Cannot open file: %s\n", in_name); |
| 38 |
painCave.isFatal = 1; |
| 39 |
simError(); |
| 40 |
} |
| 41 |
|
| 42 |
strcpy( c_in_name, in_name); |
| 43 |
#ifdef IS_MPI |
| 44 |
} |
| 45 |
strcpy( checkPointMsg, "Infile opened for reading successfully." ); |
| 46 |
MPIcheckPoint(); |
| 47 |
#endif |
| 48 |
return; |
| 49 |
} |
| 50 |
|
| 51 |
InitializeFromFile :: ~InitializeFromFile( ){ |
| 52 |
#ifdef IS_MPI |
| 53 |
if (worldRank == 0) { |
| 54 |
#endif |
| 55 |
int error; |
| 56 |
error = fclose( c_in_file ); |
| 57 |
if( error ){ |
| 58 |
sprintf( painCave.errMsg, |
| 59 |
"Error closing %s\n", c_in_name ); |
| 60 |
simError(); |
| 61 |
} |
| 62 |
#ifdef IS_MPI |
| 63 |
} |
| 64 |
strcpy( checkPointMsg, "Infile closed successfully." ); |
| 65 |
MPIcheckPoint(); |
| 66 |
#endif |
| 67 |
|
| 68 |
return; |
| 69 |
} |
| 70 |
|
| 71 |
|
| 72 |
void InitializeFromFile :: readInit( SimInfo* the_simnfo ){ |
| 73 |
|
| 74 |
int i, j, done, which_node, which_atom; // loop counter |
| 75 |
|
| 76 |
const int BUFFERSIZE = 2000; // size of the read buffer |
| 77 |
int n_atoms; // the number of atoms |
| 78 |
char read_buffer[BUFFERSIZE]; //the line buffer for reading |
| 79 |
#ifdef IS_MPI |
| 80 |
char send_buffer[BUFFERSIZE]; |
| 81 |
#endif |
| 82 |
|
| 83 |
char *eof_test; // ptr to see when we reach the end of the file |
| 84 |
char *parseErr; |
| 85 |
int procIndex; |
| 86 |
double currTime; |
| 87 |
double boxMat[9]; |
| 88 |
double theBoxMat3[3][3]; |
| 89 |
|
| 90 |
simnfo = the_simnfo; |
| 91 |
|
| 92 |
|
| 93 |
#ifndef IS_MPI |
| 94 |
eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file); |
| 95 |
if( eof_test == NULL ){ |
| 96 |
sprintf( painCave.errMsg, |
| 97 |
"InitializeFromFile error: error reading 1st line of \"%s\"\n", |
| 98 |
c_in_name ); |
| 99 |
painCave.isFatal = 1; |
| 100 |
simError(); |
| 101 |
} |
| 102 |
|
| 103 |
n_atoms = atoi( read_buffer ); |
| 104 |
|
| 105 |
Atom **atoms = simnfo->atoms; |
| 106 |
DirectionalAtom* dAtom; |
| 107 |
|
| 108 |
if( n_atoms != simnfo->n_atoms ){ |
| 109 |
sprintf( painCave.errMsg, |
| 110 |
"Initialize from File error. %s n_atoms, %d, " |
| 111 |
"does not match the BASS file's n_atoms, %d.\n", |
| 112 |
c_in_name, n_atoms, simnfo->n_atoms ); |
| 113 |
painCave.isFatal = 1; |
| 114 |
simError(); |
| 115 |
} |
| 116 |
|
| 117 |
//read the box mat from the comment line |
| 118 |
|
| 119 |
eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file); |
| 120 |
if(eof_test == NULL){ |
| 121 |
sprintf( painCave.errMsg, |
| 122 |
"error in reading commment in %s\n", c_in_name); |
| 123 |
painCave.isFatal = 1; |
| 124 |
simError(); |
| 125 |
} |
| 126 |
|
| 127 |
parseErr = parseBoxLine( read_buffer, boxMat, currTime ); |
| 128 |
if( parseErr != NULL ){ |
| 129 |
strcpy( painCave.errMsg, parseErr ); |
| 130 |
painCave.isFatal = 1; |
| 131 |
simError(); |
| 132 |
} |
| 133 |
|
| 134 |
for(i=0;i<3;i++) |
| 135 |
for(j=0;j<3;j++) theBoxMat3[i][j] = boxMat[3*j+i]; |
| 136 |
|
| 137 |
simnfo->setBoxM( theBoxMat3 ); |
| 138 |
simnfo->setTime( currTime ); |
| 139 |
|
| 140 |
|
| 141 |
for( i=0; i < n_atoms; i++){ |
| 142 |
|
| 143 |
eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file); |
| 144 |
if(eof_test == NULL){ |
| 145 |
sprintf(painCave.errMsg, |
| 146 |
"error in reading file %s\n" |
| 147 |
"natoms = %d; index = %d\n" |
| 148 |
"error reading the line from the file.\n", |
| 149 |
c_in_name, n_atoms, i ); |
| 150 |
painCave.isFatal = 1; |
| 151 |
simError(); |
| 152 |
} |
| 153 |
|
| 154 |
|
| 155 |
parseErr = parseDumpLine( read_buffer, i ); |
| 156 |
if( parseErr != NULL ){ |
| 157 |
strcpy( painCave.errMsg, parseErr ); |
| 158 |
painCave.isFatal = 1; |
| 159 |
simError(); |
| 160 |
} |
| 161 |
} |
| 162 |
|
| 163 |
|
| 164 |
// MPI Section of code.......... |
| 165 |
#else //IS_MPI |
| 166 |
|
| 167 |
// first thing first, suspend fatalities. |
| 168 |
painCave.isEventLoop = 1; |
| 169 |
|
| 170 |
int myStatus; // 1 = wakeup & success; 0 = error; -1 = AllDone |
| 171 |
int haveError; |
| 172 |
|
| 173 |
MPI_Status istatus; |
| 174 |
int *AtomToProcMap = mpiSim->getAtomToProcMap(); |
| 175 |
|
| 176 |
|
| 177 |
haveError = 0; |
| 178 |
if (worldRank == 0) { |
| 179 |
|
| 180 |
eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file); |
| 181 |
if( eof_test == NULL ){ |
| 182 |
sprintf( painCave.errMsg, |
| 183 |
"Error reading 1st line of %d \n ",c_in_name); |
| 184 |
haveError = 1; |
| 185 |
simError(); |
| 186 |
} |
| 187 |
|
| 188 |
n_atoms = atoi( read_buffer ); |
| 189 |
|
| 190 |
Atom **atoms = simnfo->atoms; |
| 191 |
DirectionalAtom* dAtom; |
| 192 |
|
| 193 |
// Check to see that the number of atoms in the intial configuration file is the |
| 194 |
// same as declared in simBass. |
| 195 |
|
| 196 |
if( n_atoms != mpiSim->getTotAtoms() ){ |
| 197 |
sprintf( painCave.errMsg, |
| 198 |
"Initialize from File error. %s n_atoms, %d, " |
| 199 |
"does not match the BASS file's n_atoms, %d.\n", |
| 200 |
c_in_name, n_atoms, simnfo->n_atoms ); |
| 201 |
haveError= 1; |
| 202 |
simError(); |
| 203 |
} |
| 204 |
|
| 205 |
//read the boxMat from the comment line |
| 206 |
|
| 207 |
eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file); |
| 208 |
if(eof_test == NULL){ |
| 209 |
sprintf( painCave.errMsg, |
| 210 |
"error in reading commment in %s\n", c_in_name); |
| 211 |
haveError = 1; |
| 212 |
simError(); |
| 213 |
} |
| 214 |
|
| 215 |
parseErr = parseBoxLine( read_buffer, boxMat, currTime ); |
| 216 |
if( parseErr != NULL ){ |
| 217 |
strcpy( painCave.errMsg, parseErr ); |
| 218 |
haveError = 1; |
| 219 |
simError(); |
| 220 |
} |
| 221 |
|
| 222 |
MPI_Bcast(boxMat, 9, MPI_DOUBLE, 0, MPI_COMM_WORLD ); |
| 223 |
MPI_Bcast(&currTime, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD ); |
| 224 |
|
| 225 |
if(haveError) nodeZeroError(); |
| 226 |
|
| 227 |
for (i=0 ; i < mpiSim->getTotAtoms(); i++) { |
| 228 |
|
| 229 |
eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file); |
| 230 |
if(eof_test == NULL){ |
| 231 |
sprintf(painCave.errMsg, |
| 232 |
"error in reading file %s\n" |
| 233 |
"natoms = %d; index = %d\n" |
| 234 |
"error reading the line from the file.\n", |
| 235 |
c_in_name, n_atoms, i ); |
| 236 |
haveError= 1; |
| 237 |
simError(); |
| 238 |
} |
| 239 |
|
| 240 |
if(haveError) nodeZeroError(); |
| 241 |
|
| 242 |
// Get the Node number which wants this atom: |
| 243 |
which_node = AtomToProcMap[i]; |
| 244 |
if (which_node == 0) { |
| 245 |
parseErr = parseDumpLine( read_buffer, i ); |
| 246 |
if( parseErr != NULL ){ |
| 247 |
strcpy( painCave.errMsg, parseErr ); |
| 248 |
haveError = 1; |
| 249 |
simError(); |
| 250 |
} |
| 251 |
if(haveError) nodeZeroError(); |
| 252 |
} |
| 253 |
|
| 254 |
else { |
| 255 |
|
| 256 |
myStatus = 1; |
| 257 |
MPI_Send(&myStatus, 1, MPI_INT, which_node, |
| 258 |
TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
| 259 |
MPI_Send(read_buffer, BUFFERSIZE, MPI_CHAR, which_node, |
| 260 |
TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD); |
| 261 |
MPI_Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG_INT, |
| 262 |
MPI_COMM_WORLD); |
| 263 |
MPI_Recv(&myStatus, 1, MPI_INT, which_node, TAKE_THIS_TAG_INT, |
| 264 |
MPI_COMM_WORLD, &istatus); |
| 265 |
|
| 266 |
if(!myStatus) nodeZeroError(); |
| 267 |
} |
| 268 |
} |
| 269 |
myStatus = -1; |
| 270 |
for (j = 0; j < mpiSim->getNumberProcessors(); j++) { |
| 271 |
MPI_Send( &myStatus, 1, MPI_INT, j, |
| 272 |
TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
| 273 |
} |
| 274 |
|
| 275 |
} else { |
| 276 |
|
| 277 |
MPI_Bcast(boxMat, 9, MPI_DOUBLE, 0, MPI_COMM_WORLD); |
| 278 |
MPI_Bcast(&currTime, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD); |
| 279 |
|
| 280 |
done = 0; |
| 281 |
while (!done) { |
| 282 |
|
| 283 |
MPI_Recv(&myStatus, 1, MPI_INT, 0, |
| 284 |
TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus); |
| 285 |
|
| 286 |
if(!myStatus) anonymousNodeDie(); |
| 287 |
|
| 288 |
if(myStatus < 0) break; |
| 289 |
|
| 290 |
MPI_Recv(read_buffer, BUFFERSIZE, MPI_CHAR, 0, |
| 291 |
TAKE_THIS_TAG_CHAR, MPI_COMM_WORLD, &istatus); |
| 292 |
MPI_Recv(&which_atom, 1, MPI_INT, 0, |
| 293 |
TAKE_THIS_TAG_INT, MPI_COMM_WORLD, &istatus); |
| 294 |
|
| 295 |
myStatus = 1; |
| 296 |
parseErr = parseDumpLine( read_buffer, which_atom ); |
| 297 |
if( parseErr != NULL ){ |
| 298 |
strcpy( painCave.errMsg, parseErr ); |
| 299 |
myStatus = 0;; |
| 300 |
simError(); |
| 301 |
} |
| 302 |
|
| 303 |
MPI_Send( &myStatus, 1, MPI_INT, 0, |
| 304 |
TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
| 305 |
|
| 306 |
} |
| 307 |
} |
| 308 |
|
| 309 |
// last thing last, enable fatalities. |
| 310 |
painCave.isEventLoop = 0; |
| 311 |
|
| 312 |
for(i=0;i<3;i++) |
| 313 |
for(j=0;j<3;j++) theBoxMat3[i][j] = boxMat[3*j+i]; |
| 314 |
|
| 315 |
simnfo->setBoxM( theBoxMat3 ); |
| 316 |
simnfo->setTime( currTime ); |
| 317 |
|
| 318 |
|
| 319 |
#endif |
| 320 |
} |
| 321 |
|
| 322 |
char* InitializeFromFile::parseDumpLine(char* readLine, int globalIndex){ |
| 323 |
|
| 324 |
char *foo; // the pointer to the current string token |
| 325 |
|
| 326 |
double pos[3]; // position place holders |
| 327 |
double vel[3]; // velocity placeholders |
| 328 |
double q[4]; // the quaternions |
| 329 |
double jx, jy, jz; // angular velocity placeholders; |
| 330 |
double qSqr, qLength; // needed to normalize the quaternion vector. |
| 331 |
|
| 332 |
Atom **atoms = simnfo->atoms; |
| 333 |
DirectionalAtom* dAtom; |
| 334 |
|
| 335 |
int j, n_atoms, atomIndex; |
| 336 |
|
| 337 |
#ifdef IS_MPI |
| 338 |
n_atoms = mpiSim->getTotAtoms(); |
| 339 |
atomIndex=-1; |
| 340 |
for (j=0; j < mpiSim->getMyNlocal(); j++) { |
| 341 |
if (atoms[j]->getGlobalIndex() == globalIndex) atomIndex = j; |
| 342 |
} |
| 343 |
if (atomIndex == -1) { |
| 344 |
sprintf( painCave.errMsg, |
| 345 |
"Initialize from file error. Atom at index %d " |
| 346 |
"in file %s does not exist on processor %d .\n", |
| 347 |
globalIndex, c_in_name, mpiSim->getMyNode() ); |
| 348 |
return strdup( painCave.errMsg ); |
| 349 |
} |
| 350 |
#else |
| 351 |
n_atoms = simnfo->n_atoms; |
| 352 |
atomIndex = globalIndex; |
| 353 |
#endif // is_mpi |
| 354 |
|
| 355 |
// set the string tokenizer |
| 356 |
|
| 357 |
foo = strtok(readLine, " ,;\t"); |
| 358 |
|
| 359 |
// check the atom name to the current atom |
| 360 |
|
| 361 |
if( strcmp( foo, atoms[atomIndex]->getType() ) ){ |
| 362 |
sprintf( painCave.errMsg, |
| 363 |
"Initialize from file error. Atom %s at index %d " |
| 364 |
"in file %s does not" |
| 365 |
" match the BASS atom %s.\n", |
| 366 |
foo, atomIndex, c_in_name, atoms[atomIndex]->getType() ); |
| 367 |
return strdup( painCave.errMsg ); |
| 368 |
} |
| 369 |
|
| 370 |
// get the positions |
| 371 |
|
| 372 |
foo = strtok(NULL, " ,;\t"); |
| 373 |
if(foo == NULL){ |
| 374 |
sprintf( painCave.errMsg, |
| 375 |
"error in reading postition x from %s\n" |
| 376 |
"natoms = %d, index = %d\n", |
| 377 |
c_in_name, n_atoms, atomIndex ); |
| 378 |
return strdup( painCave.errMsg ); |
| 379 |
} |
| 380 |
pos[0] = atof( foo ); |
| 381 |
|
| 382 |
foo = strtok(NULL, " ,;\t"); |
| 383 |
if(foo == NULL){ |
| 384 |
sprintf( painCave.errMsg, |
| 385 |
"error in reading postition y from %s\n" |
| 386 |
"natoms = %d, index = %d\n", |
| 387 |
c_in_name, n_atoms, atomIndex ); |
| 388 |
return strdup( painCave.errMsg ); |
| 389 |
} |
| 390 |
pos[1] = atof( foo ); |
| 391 |
|
| 392 |
foo = strtok(NULL, " ,;\t"); |
| 393 |
if(foo == NULL){ |
| 394 |
sprintf( painCave.errMsg, |
| 395 |
"error in reading postition z from %s\n" |
| 396 |
"natoms = %d, index = %d\n", |
| 397 |
c_in_name, n_atoms, atomIndex ); |
| 398 |
return strdup( painCave.errMsg ); |
| 399 |
} |
| 400 |
pos[2] = atof( foo ); |
| 401 |
|
| 402 |
|
| 403 |
// get the velocities |
| 404 |
|
| 405 |
foo = strtok(NULL, " ,;\t"); |
| 406 |
if(foo == NULL){ |
| 407 |
sprintf( painCave.errMsg, |
| 408 |
"error in reading velocity x from %s\n" |
| 409 |
"natoms = %d, index = %d\n", |
| 410 |
c_in_name, n_atoms, atomIndex ); |
| 411 |
return strdup( painCave.errMsg ); |
| 412 |
} |
| 413 |
vel[0] = atof( foo ); |
| 414 |
|
| 415 |
foo = strtok(NULL, " ,;\t"); |
| 416 |
if(foo == NULL){ |
| 417 |
sprintf( painCave.errMsg, |
| 418 |
"error in reading velocity y from %s\n" |
| 419 |
"natoms = %d, index = %d\n", |
| 420 |
c_in_name, n_atoms, atomIndex ); |
| 421 |
return strdup( painCave.errMsg ); |
| 422 |
} |
| 423 |
vel[1] = atof( foo ); |
| 424 |
|
| 425 |
foo = strtok(NULL, " ,;\t"); |
| 426 |
if(foo == NULL){ |
| 427 |
sprintf( painCave.errMsg, |
| 428 |
"error in reading velocity z from %s\n" |
| 429 |
"natoms = %d, index = %d\n", |
| 430 |
c_in_name, n_atoms, atomIndex ); |
| 431 |
return strdup( painCave.errMsg ); |
| 432 |
} |
| 433 |
vel[2] = atof( foo ); |
| 434 |
|
| 435 |
|
| 436 |
// get the quaternions |
| 437 |
|
| 438 |
if( atoms[atomIndex]->isDirectional() ){ |
| 439 |
|
| 440 |
foo = strtok(NULL, " ,;\t"); |
| 441 |
if(foo == NULL){ |
| 442 |
sprintf(painCave.errMsg, |
| 443 |
"error in reading quaternion 0 from %s\n" |
| 444 |
"natoms = %d, index = %d\n", |
| 445 |
c_in_name, n_atoms, atomIndex ); |
| 446 |
return strdup( painCave.errMsg ); |
| 447 |
} |
| 448 |
q[0] = atof( foo ); |
| 449 |
|
| 450 |
foo = strtok(NULL, " ,;\t"); |
| 451 |
if(foo == NULL){ |
| 452 |
sprintf( painCave.errMsg, |
| 453 |
"error in reading quaternion 1 from %s\n" |
| 454 |
"natoms = %d, index = %d\n", |
| 455 |
c_in_name, n_atoms, atomIndex ); |
| 456 |
return strdup( painCave.errMsg ); |
| 457 |
} |
| 458 |
q[1] = atof( foo ); |
| 459 |
|
| 460 |
foo = strtok(NULL, " ,;\t"); |
| 461 |
if(foo == NULL){ |
| 462 |
sprintf( painCave.errMsg, |
| 463 |
"error in reading quaternion 2 from %s\n" |
| 464 |
"natoms = %d, index = %d\n", |
| 465 |
c_in_name, n_atoms, atomIndex ); |
| 466 |
return strdup( painCave.errMsg ); |
| 467 |
} |
| 468 |
q[2] = atof( foo ); |
| 469 |
|
| 470 |
foo = strtok(NULL, " ,;\t"); |
| 471 |
if(foo == NULL){ |
| 472 |
sprintf( painCave.errMsg, |
| 473 |
"error in reading quaternion 3 from %s\n" |
| 474 |
"natoms = %d, index = %d\n", |
| 475 |
c_in_name, n_atoms, atomIndex ); |
| 476 |
return strdup( painCave.errMsg ); |
| 477 |
} |
| 478 |
q[3] = atof( foo ); |
| 479 |
|
| 480 |
// get the angular velocities |
| 481 |
|
| 482 |
foo = strtok(NULL, " ,;\t"); |
| 483 |
if(foo == NULL){ |
| 484 |
sprintf( painCave.errMsg, |
| 485 |
"error in reading angular momentum jx from %s\n" |
| 486 |
"natoms = %d, index = %d\n", |
| 487 |
c_in_name, n_atoms, atomIndex ); |
| 488 |
return strdup( painCave.errMsg ); |
| 489 |
} |
| 490 |
jx = atof( foo ); |
| 491 |
|
| 492 |
foo = strtok(NULL, " ,;\t"); |
| 493 |
if(foo == NULL){ |
| 494 |
sprintf( painCave.errMsg, |
| 495 |
"error in reading angular momentum jy from %s\n" |
| 496 |
"natoms = %d, index = %d\n", |
| 497 |
c_in_name, n_atoms, atomIndex ); |
| 498 |
return strdup( painCave.errMsg ); |
| 499 |
} |
| 500 |
jy = atof(foo ); |
| 501 |
|
| 502 |
foo = strtok(NULL, " ,;\t"); |
| 503 |
if(foo == NULL){ |
| 504 |
sprintf( painCave.errMsg, |
| 505 |
"error in reading angular momentum jz from %s\n" |
| 506 |
"natoms = %d, index = %d\n", |
| 507 |
c_in_name, n_atoms, atomIndex ); |
| 508 |
return strdup( painCave.errMsg ); |
| 509 |
} |
| 510 |
jz = atof( foo ); |
| 511 |
|
| 512 |
dAtom = ( DirectionalAtom* )atoms[atomIndex]; |
| 513 |
|
| 514 |
// check that the quaternion vector is normalized |
| 515 |
|
| 516 |
qSqr = (q[0] * q[0]) + (q[1] * q[1]) + (q[2] * q[2]) + (q[3] * q[3]); |
| 517 |
|
| 518 |
qLength = sqrt( qSqr ); |
| 519 |
q[0] = q[0] / qLength; |
| 520 |
q[1] = q[1] / qLength; |
| 521 |
q[2] = q[2] / qLength; |
| 522 |
q[3] = q[3] / qLength; |
| 523 |
|
| 524 |
dAtom->setQ( q ); |
| 525 |
|
| 526 |
// add the angular velocities |
| 527 |
|
| 528 |
dAtom->setJx( jx ); |
| 529 |
dAtom->setJy( jy ); |
| 530 |
dAtom->setJz( jz ); |
| 531 |
} |
| 532 |
|
| 533 |
// add the positions and velocities to the atom |
| 534 |
|
| 535 |
atoms[atomIndex]->setPos( pos ); |
| 536 |
atoms[atomIndex]->setVel( vel ); |
| 537 |
|
| 538 |
return NULL; |
| 539 |
} |
| 540 |
|
| 541 |
|
| 542 |
char* InitializeFromFile::parseBoxLine(char* readLine, double boxMat[9], |
| 543 |
double &time ){ |
| 544 |
|
| 545 |
char *foo; // the pointer to the current string token |
| 546 |
int j; |
| 547 |
|
| 548 |
// set the string tokenizer |
| 549 |
|
| 550 |
foo = strtok(readLine, " ,;\t"); |
| 551 |
// set the timeToken. |
| 552 |
|
| 553 |
if(foo == NULL){ |
| 554 |
sprintf( painCave.errMsg, |
| 555 |
"error in reading Time from %s\n", |
| 556 |
c_in_name ); |
| 557 |
return strdup( painCave.errMsg ); |
| 558 |
} |
| 559 |
time = atof( foo ); |
| 560 |
|
| 561 |
// get the Hx vector |
| 562 |
|
| 563 |
foo = strtok(NULL, " ,;\t"); |
| 564 |
if(foo == NULL){ |
| 565 |
sprintf( painCave.errMsg, |
| 566 |
"error in reading Hx[0] from %s\n", |
| 567 |
c_in_name ); |
| 568 |
return strdup( painCave.errMsg ); |
| 569 |
} |
| 570 |
boxMat[0] = atof( foo ); |
| 571 |
|
| 572 |
foo = strtok(NULL, " ,;\t"); |
| 573 |
if(foo == NULL){ |
| 574 |
sprintf( painCave.errMsg, |
| 575 |
"error in reading Hx[1] from %s\n", |
| 576 |
c_in_name ); |
| 577 |
return strdup( painCave.errMsg ); |
| 578 |
} |
| 579 |
boxMat[1] = atof( foo ); |
| 580 |
|
| 581 |
foo = strtok(NULL, " ,;\t"); |
| 582 |
if(foo == NULL){ |
| 583 |
sprintf( painCave.errMsg, |
| 584 |
"error in reading Hx[2] from %s\n", |
| 585 |
c_in_name ); |
| 586 |
return strdup( painCave.errMsg ); |
| 587 |
} |
| 588 |
boxMat[2] = atof( foo ); |
| 589 |
|
| 590 |
// get the Hy vector |
| 591 |
|
| 592 |
foo = strtok(NULL, " ,;\t"); |
| 593 |
if(foo == NULL){ |
| 594 |
sprintf( painCave.errMsg, |
| 595 |
"error in reading Hy[0] from %s\n", |
| 596 |
c_in_name ); |
| 597 |
return strdup( painCave.errMsg ); |
| 598 |
} |
| 599 |
boxMat[3] = atof( foo ); |
| 600 |
|
| 601 |
foo = strtok(NULL, " ,;\t"); |
| 602 |
if(foo == NULL){ |
| 603 |
sprintf( painCave.errMsg, |
| 604 |
"error in reading Hy[1] from %s\n", |
| 605 |
c_in_name ); |
| 606 |
return strdup( painCave.errMsg ); |
| 607 |
} |
| 608 |
boxMat[4] = atof( foo ); |
| 609 |
|
| 610 |
foo = strtok(NULL, " ,;\t"); |
| 611 |
if(foo == NULL){ |
| 612 |
sprintf( painCave.errMsg, |
| 613 |
"error in reading Hy[2] from %s\n", |
| 614 |
c_in_name ); |
| 615 |
return strdup( painCave.errMsg ); |
| 616 |
} |
| 617 |
boxMat[5] = atof( foo ); |
| 618 |
|
| 619 |
// get the Hz vector |
| 620 |
|
| 621 |
foo = strtok(NULL, " ,;\t"); |
| 622 |
if(foo == NULL){ |
| 623 |
sprintf( painCave.errMsg, |
| 624 |
"error in reading Hz[0] from %s\n", |
| 625 |
c_in_name ); |
| 626 |
return strdup( painCave.errMsg ); |
| 627 |
} |
| 628 |
boxMat[6] = atof( foo ); |
| 629 |
|
| 630 |
foo = strtok(NULL, " ,;\t"); |
| 631 |
if(foo == NULL){ |
| 632 |
sprintf( painCave.errMsg, |
| 633 |
"error in reading Hz[1] from %s\n", |
| 634 |
c_in_name ); |
| 635 |
return strdup( painCave.errMsg ); |
| 636 |
} |
| 637 |
boxMat[7] = atof( foo ); |
| 638 |
|
| 639 |
foo = strtok(NULL, " ,;\t"); |
| 640 |
if(foo == NULL){ |
| 641 |
sprintf( painCave.errMsg, |
| 642 |
"error in reading Hz[2] from %s\n", |
| 643 |
c_in_name ); |
| 644 |
return strdup( painCave.errMsg ); |
| 645 |
} |
| 646 |
boxMat[8] = atof( foo ); |
| 647 |
|
| 648 |
return NULL; |
| 649 |
} |
| 650 |
|
| 651 |
|
| 652 |
#ifdef IS_MPI |
| 653 |
|
| 654 |
// a couple of functions to let us escape the read loop |
| 655 |
|
| 656 |
void initFile::nodeZeroError( void ){ |
| 657 |
int j, myStatus; |
| 658 |
|
| 659 |
myStatus = 0; |
| 660 |
for (j = 0; j < mpiSim->getNumberProcessors(); j++) { |
| 661 |
MPI_Send( &myStatus, 1, MPI_INT, j, |
| 662 |
TAKE_THIS_TAG_INT, MPI_COMM_WORLD); |
| 663 |
} |
| 664 |
|
| 665 |
|
| 666 |
MPI_Finalize(); |
| 667 |
exit (0); |
| 668 |
|
| 669 |
} |
| 670 |
|
| 671 |
void initFile::anonymousNodeDie( void ){ |
| 672 |
|
| 673 |
MPI_Finalize(); |
| 674 |
exit (0); |
| 675 |
} |
| 676 |
|
| 677 |
#endif //is_mpi |
