diff options
| -rw-r--r-- | src/render_hkl.c | 26 |
1 files changed, 19 insertions, 7 deletions
diff --git a/src/render_hkl.c b/src/render_hkl.c index 4e17e307..5c094cef 100644 --- a/src/render_hkl.c +++ b/src/render_hkl.c @@ -38,11 +38,12 @@ static void show_help(const char *s) printf( "Render intensity lists using POV-ray.\n" "\n" -" -h, --help Display this help message.\n" -" --povray Render a 3D animation using POV-ray.\n" -" -j <n> Run <n> instances of POV-ray in parallel.\n" -" --zone-axis Render a 2D zone axis pattern.\n" -"\n"); +" -h, --help Display this help message.\n" +" --povray Render a 3D animation using POV-ray.\n" +" --zone-axis Render a 2D zone axis pattern.\n" +" -j <n> Run <n> instances of POV-ray in parallel.\n" +" -p, --pdb=<file> PDB file from which to get the unit cell.\n" +); } @@ -428,17 +429,19 @@ int main(int argc, char *argv[]) int config_povray = 0; int config_zoneaxis = 0; unsigned int nproc = 1; + char *pdb = NULL; /* Long options */ const struct option longopts[] = { {"help", 0, NULL, 'h'}, {"povray", 0, &config_povray, 1}, {"zone-axis", 0, &config_zoneaxis, 1}, + {"pdb", 1, NULL, 'p'}, {0, 0, NULL, 0} }; /* Short options */ - while ((c = getopt_long(argc, argv, "hj:", longopts, NULL)) != -1) { + while ((c = getopt_long(argc, argv, "hj:p:", longopts, NULL)) != -1) { switch (c) { case 'h' : @@ -449,6 +452,10 @@ int main(int argc, char *argv[]) nproc = atoi(optarg); break; + case 'p' : + pdb = strdup(optarg); + break; + case 0 : break; @@ -458,6 +465,10 @@ int main(int argc, char *argv[]) } + if ( pdb == NULL ) { + pdb = strdup("molecule.pdb"); + } + if ( (nproc > MAX_PROC) || (nproc < 1) ) { ERROR("Number of processes is invalid.\n"); return 1; @@ -465,7 +476,7 @@ int main(int argc, char *argv[]) infile = argv[optind]; - cell = load_cell_from_pdb("molecule.pdb"); + cell = load_cell_from_pdb(pdb); cts = new_list_count(); ref = read_reflections(infile, cts, NULL); if ( ref == NULL ) { @@ -481,6 +492,7 @@ int main(int argc, char *argv[]) ERROR("Try again with either --povray or --zone-axis.\n"); } + free(pdb); return 0; } |