| 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 |
|
|
| 84 |
|
char *parseErr; |
| 85 |
|
int procIndex; |
| 86 |
|
double boxMat[9]; |
| 87 |
< |
|
| 87 |
> |
double theBoxMat3[3][3]; |
| 88 |
|
|
| 89 |
|
simnfo = the_simnfo; |
| 90 |
|
|
| 130 |
|
simError(); |
| 131 |
|
} |
| 132 |
|
|
| 133 |
< |
simnfo->setBoxM( boxMat ); |
| 133 |
> |
for(i=0;i<3;i++) |
| 134 |
> |
for(j=0;j<3;j++) theBoxMat3[i][j] = boxMat[3*j+i]; |
| 135 |
|
|
| 136 |
+ |
simnfo->setBoxM( theBoxMat3 ); |
| 137 |
|
|
| 138 |
+ |
|
| 139 |
|
for( i=0; i < n_atoms; i++){ |
| 140 |
|
|
| 141 |
|
eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file); |
| 304 |
|
|
| 305 |
|
// last thing last, enable fatalities. |
| 306 |
|
painCave.isEventLoop = 0; |
| 307 |
< |
simnfo->setBoxM( boxMat ); |
| 307 |
> |
|
| 308 |
> |
for(i=0;i<3;i++) |
| 309 |
> |
for(j=0;j<3;j++) theBoxMat3[i][j] = boxMat[3*j+i]; |
| 310 |
> |
|
| 311 |
> |
simnfo->setBoxM( theBoxMat3 ); |
| 312 |
|
|
| 313 |
|
|
| 314 |
|
#endif |
| 547 |
|
// set the string tokenizer |
| 548 |
|
|
| 549 |
|
foo = strtok(readLine, " ,;\t"); |
| 550 |
< |
// ignore the first token which is the time stamp. |
| 550 |
> |
// set the timeToken. |
| 551 |
|
|
| 552 |
+ |
if(foo == NULL){ |
| 553 |
+ |
sprintf( painCave.errMsg, |
| 554 |
+ |
"error in reading Time from %s\n", |
| 555 |
+ |
c_in_name ); |
| 556 |
+ |
return strdup( painCave.errMsg ); |
| 557 |
+ |
} |
| 558 |
+ |
simnfo->currentTime = atof( foo ); |
| 559 |
|
|
| 560 |
|
// get the Hx vector |
| 561 |
|
|
