pattern_sim: Configurable output filename

1 files changed, 29 insertions, 2 deletions

diff --git a/src/pattern_sim.c b/src/pattern_sim.c
index cdc918b6..6a8a9299 100644
--- a/src/pattern_sim.c
+++ b/src/pattern_sim.c
@@ -50,6 +50,12 @@ static void show_help(const char *s)
 "     --near-bragg          Output h,k,l,I near Bragg conditions.\n"
 " -n, --number=<N>          Generate N images.  Default 1.\n"
 "     --no-images           Do not output any HDF5 files.\n"
+" -o, --output=<filename>   Output HDF5 filename.  Default: sim.h5.\n"
+"                            If you choose to simulate more than one pattern,\n"
+"                            the filename given will be postfixed with a\n"
+"                            hyphen, the image number and '.h5'.  In this\n"
+"                            case, the default value is 'sim', such that the\n"
+"                            files produced are sim-1.h5, sim-2.h5 and so on.\n"
 " -r, --random-orientation  Use a randomly generated orientation\n"
 "                            (a new orientation will be used for each image).\n"
 "     --powder              Write a summed pattern of all images simulated by\n"
@@ -171,6 +177,7 @@ int main(int argc, char *argv[])
 	int config_powder = 0;
 	char *filename = NULL;
 	char *grad_str = NULL;
+	char *outfile = NULL;
 	GradientMethod grad;
 	int ndone = 0;    /* Number of simulations done (images or not) */
 	int number = 1;   /* Number used for filename of image */
@@ -194,11 +201,12 @@ int main(int argc, char *argv[])
 		{"powder",             0, &config_powder,      1},
 		{"gradients",          1, NULL,               'g'},
 		{"pdb",                1, NULL,               'p'},
+		{"output",             1, NULL,               'o'},
 		{0, 0, NULL, 0}
 	};
 
 	/* Short options */
-	while ((c = getopt_long(argc, argv, "hrn:i:g:p:", longopts, NULL)) != -1) {
+	while ((c = getopt_long(argc, argv, "hrn:i:g:p:o:", longopts, NULL)) != -1) {
 
 		switch (c) {
 		case 'h' : {
@@ -231,6 +239,11 @@ int main(int argc, char *argv[])
 			break;
 		}
 
+		case 'o' : {
+			outfile = strdup(optarg);
+			break;
+		}
+
 		case 0 : {
 			break;
 		}
@@ -246,6 +259,14 @@ int main(int argc, char *argv[])
 		filename = strdup("molecule.pdb");
 	}
 
+	if ( outfile == NULL ) {
+		if ( n_images == 1 ) {
+			outfile = strdup("sim.h5");
+		} else {
+			outfile = strdup("sim");
+		}
+	}
+
 	if ( config_simdetails ) {
 		show_details();
 		return 0;
@@ -386,7 +407,13 @@ int main(int argc, char *argv[])
 
 			char filename[1024];
 
-			snprintf(filename, 1023, "results/sim-%i.h5", number);
+			if ( n_images != 1 ) {
+				snprintf(filename, 1023, "%s-%i.h5",
+				         outfile, number);
+			} else {
+				strncpy(filename, outfile, 1023);
+			}
+
 			number++;
 
 			/* Write the output file */