diff options
| -rw-r--r-- | src/compression/tng_compress.c | 10 | ||||
| -rw-r--r-- | src/lib/tng_io.c | 13 | ||||
| -rw-r--r-- | src/tests/md_openmp_util.c | 16 |
3 files changed, 39 insertions, 0 deletions
diff --git a/src/compression/tng_compress.c b/src/compression/tng_compress.c index 3fad3df..cccab04 100644 --- a/src/compression/tng_compress.c +++ b/src/compression/tng_compress.c @@ -63,6 +63,16 @@ static int verify_input_data_float(float *x, int natoms, int nframes, float prec #if 1 for (iframe=0; iframe<nframes; iframe++) for (i=0; i<natoms; i++) + { + printf("vel test: %d %d:",iframe,i); + for (j=0; j<3; j++) + printf(" %g",x[iframe*natoms*3+i*3+j]); + printf("\n"); + } +#endif +#if 1 + for (iframe=0; iframe<nframes; iframe++) + for (i=0; i<natoms; i++) for (j=0; j<3; j++) if (fabs(x[iframe*natoms*3+i*3+j]/precision+0.5)>=MAX_FVAL) printf("ERROR. Too large value: %d %d %d: %g %g %g\n",iframe,i,j,x[iframe*natoms*3+i*3+j],precision,x[iframe*natoms*3+i*3+j]/precision/MAX_FVAL); diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c index e6b4d8c..6c41b67 100644 --- a/src/lib/tng_io.c +++ b/src/lib/tng_io.c @@ -3734,6 +3734,19 @@ static tng_function_status tng_compress(tng_trajectory_t tng_data, if(type == TNG_FLOAT_DATA) { +#if 1 + { + int iframe,i,j; + for (iframe=0; iframe<n_frames; iframe++) + for (i=0; i<n_particles; i++) + { + printf("vel tng_io: %d %d: ",iframe,i); + for (j=0; j<3; j++) + printf(" %g",((float*)start_pos)[iframe*n_particles*3+i*3+j]); + printf("\n"); + } + } +#endif dest = tng_compress_vel_float_find_algo(start_pos, n_particles, n_frames, 0.01, 0, diff --git a/src/tests/md_openmp_util.c b/src/tests/md_openmp_util.c index 99ab60e..41ccff5 100644 --- a/src/tests/md_openmp_util.c +++ b/src/tests/md_openmp_util.c @@ -269,6 +269,21 @@ int main ( int argc, char *argv[] ) printf("Error adding data. %s: %d\n", __FILE__, __LINE__); exit(1); } +#if 1 + { + int j,i; + for ( j = 0; j < np; j++ ) + { + printf("vel in md for %d %d:",step,j); + for ( i = 0; i < nd; i++ ) + { + printf (" %g",vel[i+j*nd]); + } + printf("\n"); + } + } +#endif + if(tng_util_vel_write(traj, step, vel) != TNG_SUCCESS) { printf("Error adding data. %s: %d\n", __FILE__, __LINE__); @@ -742,5 +757,6 @@ void update ( int np, int nd, float pos[], float vel[], float f[], } } + return; } |