223 |
|
if( calcMuCorr || calcCosCorr ){ |
224 |
|
dumpArray[j].v = |
225 |
|
(struct vect *)calloc(n_atoms, sizeof(struct vect)); |
226 |
– |
printf( " (Note: reading in vectors)... " ); |
227 |
– |
fflush( stdout ); |
226 |
|
} |
227 |
|
|
228 |
|
//read the time and the box sizes |
400 |
|
cosCorr1, cosCorr2 ); |
401 |
|
fflush( stdout ); |
402 |
|
|
403 |
< |
// cosCorr call |
406 |
< |
|
403 |
> |
cosCorr( out_prefix, cosCorr1, cosCorr2, dumpArray, nFrames ); |
404 |
|
|
405 |
|
fprintf( stdout, |
406 |
|
" done.\n" |
411 |
|
return 0; |
412 |
|
|
413 |
|
} |
414 |
+ |
|
415 |
+ |
|
416 |
+ |
void map( double *x, double *y, double *z, |
417 |
+ |
double boxX, double boxY, double boxZ ){ |
418 |
+ |
|
419 |
+ |
*x -= boxX * copysign(1.0,*x) * floor( fabs( *x/boxX ) + 0.5 ); |
420 |
+ |
*y -= boxY * copysign(1.0,*y) * floor( fabs( *y/boxY ) + 0.5 ); |
421 |
+ |
*z -= boxZ * copysign(1.0,*z) * floor( fabs( *z/boxZ ) + 0.5 ); |
422 |
|
|
423 |
+ |
} |
424 |
|
|
425 |
|
|
426 |
|
/*************************************************************************** |