Tidy up etc

1 files changed, 68 insertions, 76 deletions

diff --git a/libcrystfel/src/xds.c b/libcrystfel/src/xds.c
index 4034a8e4..84cf828a 100644
--- a/libcrystfel/src/xds.c
+++ b/libcrystfel/src/xds.c
@@ -253,25 +253,30 @@ static int read_cell(const char *filename, struct image *image,
 
 	do {
 		rval = fgets(line, 1023, fh);
+		if ( rval == NULL ) return 0;
 
 	} while ( strcmp(line, "   #  COORDINATES OF REC. BASIS VECTOR"
 	                       "    LENGTH   1/LENGTH\n") != 0 );
 
 	/* Free line after chunk */
 	rval = fgets(line, 1023, fh);
+	if ( rval == NULL ) return 0;
 	rval = fgets(line, 1023, fh);
+	if ( rval == NULL ) return 0;
 
 	memcpy(asx, line+7, 10);    asx[10] = '\0';
 	memcpy(asy, line+17, 10);   asy[10] = '\0';
 	memcpy(asz, line+27, 10);   asz[10] = '\0';
 
 	rval = fgets(line, 1023, fh);
+	if ( rval == NULL ) return 0;
 
 	memcpy(bsx, line+7, 10);    bsx[10] = '\0';
 	memcpy(bsy, line+17, 10);   bsy[10] = '\0';
 	memcpy(bsz, line+27, 10);   bsz[10] = '\0';
 
 	rval = fgets(line, 1023, fh);
+	if ( rval == NULL ) return 0;
 
 	memcpy(csx, line+7, 10);    csx[10] = '\0';
 	memcpy(csy, line+17, 10);   csy[10] = '\0';
@@ -377,64 +382,6 @@ static void write_spot(struct image *image, const char *filename)
 }
 
 
-static char *write_inp(struct image *image, struct xds_private *xp)
-{
-	FILE *fh;
-	char *filename;
-	const char *spacegroup_for_lattice;
-	double a, b, c, al, be, ga;
-
-	filename = malloc(1024);
-	if ( filename == NULL ) return NULL;
-
-	snprintf(filename, 1023, "XDS.INP");
-
-	fh = fopen(filename, "w");
-	if ( !fh ) {
-		ERROR("Couldn't open temporary file '%s'\n", filename);
-		free(filename);
-		return NULL;
-	}
-
-	fprintf(fh, "JOB= IDXREF\n");
-	fprintf(fh, "ORGX= 1500\n");
-	fprintf(fh, "ORGY= 1500\n");
-	fprintf(fh, "DETECTOR_DISTANCE= 99.00\n"); 	//IMPORTANT
-	fprintf(fh, "OSCILLATION_RANGE= 0.300\n");
-	fprintf(fh, "X-RAY_WAVELENGTH= %.6f\n", image->lambda*1e10);
-	fprintf(fh, "NAME_TEMPLATE_OF_DATA_FRAMES=/home/ins_ssad_1_???.img \n");
-	fprintf(fh, "DATA_RANGE=1 1\n");
-	fprintf(fh, "SPOT_RANGE=1 1\n");
-	//symm = spacegroup_for_lattice(xds->xp->template);
-	fprintf(fh, "SPACE_GROUP_NUMBER= %s\n", spacegroup_for_lattice); 
-	cell_get_parameters(xp->cell, &a, &b, &c, &al, &be, &ga);
-	fprintf(fh, "UNIT_CELL_CONSTANTS= %.6f %.6f %.6f %.6f %.6f %.6f P\n", 
-                a*1e10, b*1e10, c*1e10,rad2deg(al), rad2deg(be), rad2deg(ga));
-	//fprintf(fh, "SPACE_GROUP_NUMBER= 0\n"); 
-	//fprintf(fh, "UNIT_CELL_CONSTANTS= 0 0 0 0 0 0\n"); 
-	fprintf(fh, "NX= 3000\n");
-	fprintf(fh, "NY= 3000\n");
-	fprintf(fh, "QX= 0.07\n");
-	fprintf(fh, "QY= 0.07\n");
-	fprintf(fh, "INDEX_ORIGIN=0 0 0\n");
-	fprintf(fh, "DIRECTION_OF_DETECTOR_X-AXIS=1 0 0\n");
-	fprintf(fh, "DIRECTION_OF_DETECTOR_Y-AXIS=0 1 0\n");
-	fprintf(fh, "INCIDENT_BEAM_DIRECTION=0 0 1\n");
-	fprintf(fh, "ROTATION_AXIS=0 1 0\n");
-	fprintf(fh, "DETECTOR= CSPAD\n");
-	fprintf(fh, "MINIMUM_VALID_PIXEL_VALUE= 1\n");
-	fprintf(fh, "OVERLOAD= 200000000\n");
-	fprintf(fh, "INDEX_ERROR= 0.4\n");
-	//fprintf(fh, "INDEX_QUALITY= 0.5\n");
-	//fprintf(fh, "REFINE(IDXREF)= ALL\n");
-	//fprintf(fh, "MINIMUM_NUMBER_OF_PIXELS_IN_A_SPOT= 1\n");
-	//fprintf(fh, "MAXIMUM_ERROR_OF_SPOT_POSITION= 20.0\n");
-
-	fclose(fh);
-
-	return filename;
-}
-
 /* Turn what we know about the unit cell into something which we can give to
  * XDS to make it give us only indexing results compatible with the cell. */
 static const char *spacegroup_for_lattice(UnitCell *cell)
@@ -453,21 +400,20 @@ static const char *spacegroup_for_lattice(UnitCell *cell)
 		break;
 
 		case L_MONOCLINIC :
-		if ( centering != 'P' ) 
+		if ( centering != 'P' )
 		{
 			g = "3";
-		} else 
-		{
+		} else {
 			g = "5";
 		}
 		break;
 
 		case L_ORTHORHOMBIC :
 		if ( centering != 'P' ) {
-			g = "16";}
-		else if ( centering != 'C' ) {
-			g = "20";}
-		else if ( centering != 'F' ) {
+			g = "16";
+		} else if ( centering != 'C' ) {
+			g = "20";
+		} else if ( centering != 'F' ) {
 			g = "22";
 		} else {
 			g = "23";
@@ -477,9 +423,7 @@ static const char *spacegroup_for_lattice(UnitCell *cell)
 		case L_TETRAGONAL :
 		if ( centering != 'P' ) {
 			g = "75";
-		} 
-		else 
-		{
+		} else {
 			g = "79";
 		}
 		break;
@@ -489,7 +433,7 @@ static const char *spacegroup_for_lattice(UnitCell *cell)
 			g = "143";
 		} else {
 			g = "146";
-		}		
+		}
 		break;
 
 		case L_HEXAGONAL :
@@ -499,19 +443,70 @@ static const char *spacegroup_for_lattice(UnitCell *cell)
 		case L_CUBIC :
 		if ( centering != 'P' ) {
 			g = "195";
-		}
-		else if ( centering != 'F' ) {
+		} else if ( centering != 'F' ) {
 			g = "196";
 		} else {
 			g = "197";
 		}
 		break;
-		}
+	}
 	assert(g != NULL);
 
 	return g;
 }
 
+
+static int write_inp(struct image *image, struct xds_private *xp)
+{
+	FILE *fh;
+	double a, b, c, al, be, ga;
+
+	fh = fopen("XDS.INP", "w");
+	if ( !fh ) {
+		ERROR("Couldn't open XDS.INP\n");
+		return 1;
+	}
+
+	fprintf(fh, "JOB= IDXREF\n");
+	fprintf(fh, "ORGX= 1500\n");
+	fprintf(fh, "ORGY= 1500\n");
+	fprintf(fh, "DETECTOR_DISTANCE= 99.00\n"); 	//IMPORTANT
+	fprintf(fh, "OSCILLATION_RANGE= 0.300\n");
+	fprintf(fh, "X-RAY_WAVELENGTH= %.6f\n", image->lambda*1e10);
+	fprintf(fh, "NAME_TEMPLATE_OF_DATA_FRAMES=/home/ins_ssad_1_???.img \n");
+	fprintf(fh, "DATA_RANGE=1 1\n");
+	fprintf(fh, "SPOT_RANGE=1 1\n");
+	fprintf(fh, "SPACE_GROUP_NUMBER= %s\n",
+	        spacegroup_for_lattice(xp->cell));
+	cell_get_parameters(xp->cell, &a, &b, &c, &al, &be, &ga);
+	fprintf(fh, "UNIT_CELL_CONSTANTS= %.6f %.6f %.6f %.6f %.6f %.6f P\n",
+                a*1e10, b*1e10, c*1e10,rad2deg(al), rad2deg(be), rad2deg(ga));
+	//fprintf(fh, "SPACE_GROUP_NUMBER= 0\n");
+	//fprintf(fh, "UNIT_CELL_CONSTANTS= 0 0 0 0 0 0\n");
+	fprintf(fh, "NX= 3000\n");
+	fprintf(fh, "NY= 3000\n");
+	fprintf(fh, "QX= 0.07\n");
+	fprintf(fh, "QY= 0.07\n");
+	fprintf(fh, "INDEX_ORIGIN=0 0 0\n");
+	fprintf(fh, "DIRECTION_OF_DETECTOR_X-AXIS=1 0 0\n");
+	fprintf(fh, "DIRECTION_OF_DETECTOR_Y-AXIS=0 1 0\n");
+	fprintf(fh, "INCIDENT_BEAM_DIRECTION=0 0 1\n");
+	fprintf(fh, "ROTATION_AXIS=0 1 0\n");
+	fprintf(fh, "DETECTOR= CSPAD\n");
+	fprintf(fh, "MINIMUM_VALID_PIXEL_VALUE= 1\n");
+	fprintf(fh, "OVERLOAD= 200000000\n");
+	fprintf(fh, "INDEX_ERROR= 0.4\n");
+	//fprintf(fh, "INDEX_QUALITY= 0.5\n");
+	//fprintf(fh, "REFINE(IDXREF)= ALL\n");
+	//fprintf(fh, "MINIMUM_NUMBER_OF_PIXELS_IN_A_SPOT= 1\n");
+	//fprintf(fh, "MAXIMUM_ERROR_OF_SPOT_POSITION= 20.0\n");
+
+	fclose(fh);
+
+	return 0;
+}
+
+
 int run_xds(struct image *image, IndexingPrivate *priv)
 {
 	unsigned int opts;
@@ -519,7 +514,6 @@ int run_xds(struct image *image, IndexingPrivate *priv)
 	int rval;
 	int n;
 	struct xds_data *xds;
-	char *inp_filename;
 	struct xds_private *xp = (struct xds_private *)priv;
 
 	xds = malloc(sizeof(struct xds_data));
@@ -530,9 +524,7 @@ int run_xds(struct image *image, IndexingPrivate *priv)
 
 	xds->target_cell = xp->cell;
 
-	write_inp(image, xp);
-	
-	if ( inp_filename == NULL ) {
+	if ( write_inp(image, xp) ) {
 		ERROR("Failed to write XDS.INP file for XDS.\n");
 		return 0;
 	}