Commit ab97b033 authored by Thomas White's avatar Thomas White
Browse files

compare_hkl: Add -p (PDB) option

parent 6b1108c5
...@@ -41,6 +41,7 @@ static void show_help(const char *s) ...@@ -41,6 +41,7 @@ static void show_help(const char *s)
" -h, --help Display this help message.\n" " -h, --help Display this help message.\n"
" -o, --output=<filename> Specify output filename for correction factor.\n" " -o, --output=<filename> Specify output filename for correction factor.\n"
" -y, --symmetry=<sym> The symmetry of both the input files.\n" " -y, --symmetry=<sym> The symmetry of both the input files.\n"
" -p, --pdb=<filename> PDB file to use (default: molecule.pdb).\n"
"\n"); "\n");
} }
...@@ -140,6 +141,7 @@ int main(int argc, char *argv[]) ...@@ -140,6 +141,7 @@ int main(int argc, char *argv[])
int i, ncom; int i, ncom;
ReflItemList *i1, *i2, *icommon; ReflItemList *i1, *i2, *icommon;
int config_luzzati = 0; int config_luzzati = 0;
char *pdb = NULL;
/* Long options */ /* Long options */
const struct option longopts[] = { const struct option longopts[] = {
...@@ -147,11 +149,12 @@ int main(int argc, char *argv[]) ...@@ -147,11 +149,12 @@ int main(int argc, char *argv[])
{"output", 1, NULL, 'o'}, {"output", 1, NULL, 'o'},
{"symmetry", 1, NULL, 'y'}, {"symmetry", 1, NULL, 'y'},
{"luzzati", 0, &config_luzzati, 1}, {"luzzati", 0, &config_luzzati, 1},
{"pdb", 1, NULL, 'p'},
{0, 0, NULL, 0} {0, 0, NULL, 0}
}; };
/* Short options */ /* Short options */
while ((c = getopt_long(argc, argv, "ho:y:", longopts, NULL)) != -1) { while ((c = getopt_long(argc, argv, "ho:y:p:", longopts, NULL)) != -1) {
switch (c) { switch (c) {
case 'h' : case 'h' :
...@@ -166,6 +169,10 @@ int main(int argc, char *argv[]) ...@@ -166,6 +169,10 @@ int main(int argc, char *argv[])
sym = strdup(optarg); sym = strdup(optarg);
break; break;
case 'p' :
pdb = strdup(optarg);
break;
case 0 : case 0 :
break; break;
...@@ -187,7 +194,13 @@ int main(int argc, char *argv[]) ...@@ -187,7 +194,13 @@ int main(int argc, char *argv[])
afile = strdup(argv[optind++]); afile = strdup(argv[optind++]);
bfile = strdup(argv[optind]); bfile = strdup(argv[optind]);
cell = load_cell_from_pdb("molecule.pdb"); if ( pdb == NULL ) {
pdb = strdup("molecule.pdb");
}
cell = load_cell_from_pdb(pdb);
free(pdb);
ref1 = new_list_intensity(); ref1 = new_list_intensity();
i1 = read_reflections(afile, ref1, NULL, NULL); i1 = read_reflections(afile, ref1, NULL, NULL);
if ( i1 == NULL ) { if ( i1 == NULL ) {
......
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