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 |
|
|