| 69 |
|
} |
| 70 |
|
|
| 71 |
|
|
| 72 |
< |
void InitializeFromFile :: read_xyz( SimInfo* the_simnfo ){ |
| 72 |
> |
void InitializeFromFile :: readInit( SimInfo* the_simnfo ){ |
| 73 |
|
|
| 74 |
|
int i, j, done, which_node, which_atom; // loop counter |
| 75 |
|
|
| 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 |
< |
|
| 88 |
> |
double theBoxMat3[3][3]; |
| 89 |
|
|
| 90 |
|
simnfo = the_simnfo; |
| 91 |
|
|
| 124 |
|
simError(); |
| 125 |
|
} |
| 126 |
|
|
| 127 |
< |
parseErr = parseBoxLine( read_buffer, boxMat ); |
| 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 |
< |
simnfo->setBoxM( boxMat ); |
| 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); |
| 212 |
|
simError(); |
| 213 |
|
} |
| 214 |
|
|
| 215 |
< |
parseErr = parseBoxLine( read_buffer, boxMat ); |
| 215 |
> |
parseErr = parseBoxLine( read_buffer, boxMat, currTime ); |
| 216 |
|
if( parseErr != NULL ){ |
| 217 |
|
strcpy( painCave.errMsg, parseErr ); |
| 218 |
|
haveError = 1; |
| 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 |
|
|
| 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) { |
| 308 |
|
|
| 309 |
|
// last thing last, enable fatalities. |
| 310 |
|
painCave.isEventLoop = 0; |
| 311 |
< |
simnfo->setBoxM( boxMat ); |
| 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 |
|
} |
| 544 |
|
} |
| 545 |
|
|
| 546 |
|
|
| 547 |
< |
char* InitializeFromFile::parseBoxLine(char* readLine, double boxMat[9]){ |
| 547 |
> |
char* InitializeFromFile::parseBoxLine(char* readLine, double boxMat[9], |
| 548 |
> |
double &time ){ |
| 549 |
|
|
| 550 |
|
char *foo; // the pointer to the current string token |
| 551 |
|
int j; |
| 553 |
|
// set the string tokenizer |
| 554 |
|
|
| 555 |
|
foo = strtok(readLine, " ,;\t"); |
| 556 |
< |
// ignore the first token which is the time stamp. |
| 556 |
> |
// set the timeToken. |
| 557 |
|
|
| 558 |
+ |
if(foo == NULL){ |
| 559 |
+ |
sprintf( painCave.errMsg, |
| 560 |
+ |
"error in reading Time from %s\n", |
| 561 |
+ |
c_in_name ); |
| 562 |
+ |
return strdup( painCave.errMsg ); |
| 563 |
+ |
} |
| 564 |
+ |
time = atof( foo ); |
| 565 |
|
|
| 566 |
|
// get the Hx vector |
| 567 |
|
|
