diff options
Diffstat (limited to 'src/pattern_sim.c')
| -rw-r--r-- | src/pattern_sim.c | 18 |
1 files changed, 16 insertions, 2 deletions
diff --git a/src/pattern_sim.c b/src/pattern_sim.c index e09ab72a..cdc918b6 100644 --- a/src/pattern_sim.c +++ b/src/pattern_sim.c @@ -41,6 +41,9 @@ static void show_help(const char *s) "pulses of X-rays from a free electron laser.\n" "\n" " -h, --help Display this help message.\n" +" -p, --pdb=<file> PDB file from which to get the unit cell.\n" +" (The actual Bragg intensities come from the\n" +" intensities file)\n" " --simulation-details Show technical details of the simulation.\n" " --gpu Use the GPU to speed up the calculation.\n" "\n" @@ -166,6 +169,7 @@ int main(int argc, char *argv[]) int config_nosfac = 0; int config_gpu = 0; int config_powder = 0; + char *filename = NULL; char *grad_str = NULL; GradientMethod grad; int ndone = 0; /* Number of simulations done (images or not) */ @@ -189,11 +193,12 @@ int main(int argc, char *argv[]) {"intensities", 1, NULL, 'i'}, {"powder", 0, &config_powder, 1}, {"gradients", 1, NULL, 'g'}, + {"pdb", 1, NULL, 'p'}, {0, 0, NULL, 0} }; /* Short options */ - while ((c = getopt_long(argc, argv, "hrn:i:g:", longopts, NULL)) != -1) { + while ((c = getopt_long(argc, argv, "hrn:i:g:p:", longopts, NULL)) != -1) { switch (c) { case 'h' : { @@ -221,6 +226,11 @@ int main(int argc, char *argv[]) break; } + case 'p' : { + filename = strdup(optarg); + break; + } + case 0 : { break; } @@ -232,6 +242,10 @@ int main(int argc, char *argv[]) } + if ( filename == NULL ) { + filename = strdup("molecule.pdb"); + } + if ( config_simdetails ) { show_details(); return 0; @@ -282,7 +296,7 @@ int main(int argc, char *argv[]) image.width = 1024; image.height = 1024; image.lambda = ph_en_to_lambda(eV_to_J(1790.0)); /* Wavelength */ - cell = load_cell_from_pdb("molecule.pdb"); + cell = load_cell_from_pdb(filename); image.filename = NULL; #include "geometry-lcls.tmp" |