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-rw-r--r--src/check_hkl.c17
-rw-r--r--src/cl-utils.c87
-rw-r--r--src/compare_hkl.c22
-rw-r--r--src/get_hkl.c22
-rw-r--r--src/hdfsee.c23
-rw-r--r--src/partial_sim.c30
-rw-r--r--src/partialator.c24
-rw-r--r--src/pattern_sim.c34
-rw-r--r--src/post-refinement.c24
-rw-r--r--src/powder_plot.c57
-rw-r--r--src/render_hkl.c58
11 files changed, 236 insertions, 162 deletions
diff --git a/src/check_hkl.c b/src/check_hkl.c
index 649b86af..4927e60e 100644
--- a/src/check_hkl.c
+++ b/src/check_hkl.c
@@ -339,43 +339,44 @@ int main(int argc, char *argv[])
while ((c = getopt_long(argc, argv, "hy:p:", longopts, NULL)) != -1) {
switch (c) {
- case 'h' :
+
+ case 'h' :
show_help(argv[0]);
return 0;
- case 'y' :
+ case 'y' :
sym_str = strdup(optarg);
break;
- case 'p' :
+ case 'p' :
pdb = strdup(optarg);
break;
- case 0 :
+ case 0 :
break;
- case 2 :
+ case 2 :
if ( sscanf(optarg, "%e", &rmin_fix) != 1 ) {
ERROR("Invalid value for --rmin\n");
return 1;
}
break;
- case 3 :
+ case 3 :
if ( sscanf(optarg, "%e", &rmax_fix) != 1 ) {
ERROR("Invalid value for --rmax\n");
return 1;
}
break;
- case 4 :
+ case 4 :
if ( sscanf(optarg, "%f", &sigma_cutoff) != 1 ) {
ERROR("Invalid value for --sigma-cutoff\n");
return 1;
}
break;
- default :
+ default :
return 1;
}
diff --git a/src/cl-utils.c b/src/cl-utils.c
index ae146ed0..71ff25b5 100644
--- a/src/cl-utils.c
+++ b/src/cl-utils.c
@@ -46,28 +46,71 @@
const char *clError(cl_int err)
{
switch ( err ) {
- case CL_SUCCESS : return "no error";
- case CL_INVALID_PLATFORM : return "invalid platform";
- case CL_INVALID_KERNEL : return "invalid kernel";
- case CL_INVALID_ARG_INDEX : return "invalid argument index";
- case CL_INVALID_ARG_VALUE : return "invalid argument value";
- case CL_INVALID_MEM_OBJECT : return "invalid memory object";
- case CL_INVALID_SAMPLER : return "invalid sampler";
- case CL_INVALID_ARG_SIZE : return "invalid argument size";
- case CL_INVALID_COMMAND_QUEUE : return "invalid command queue";
- case CL_INVALID_CONTEXT : return "invalid context";
- case CL_INVALID_VALUE : return "invalid value";
- case CL_INVALID_EVENT_WAIT_LIST : return "invalid wait list";
- case CL_MAP_FAILURE : return "map failure";
- case CL_MEM_OBJECT_ALLOCATION_FAILURE : return "object allocation failure";
- case CL_OUT_OF_HOST_MEMORY : return "out of host memory";
- case CL_OUT_OF_RESOURCES : return "out of resources";
- case CL_INVALID_KERNEL_NAME : return "invalid kernel name";
- case CL_INVALID_KERNEL_ARGS : return "invalid kernel arguments";
- case CL_INVALID_WORK_GROUP_SIZE : return "invalid work group size";
- case CL_IMAGE_FORMAT_NOT_SUPPORTED : return "image format not supported";
- case CL_INVALID_WORK_DIMENSION : return "invalid work dimension";
- default :
+
+ case CL_SUCCESS :
+ return "no error";
+
+ case CL_INVALID_PLATFORM :
+ return "invalid platform";
+
+ case CL_INVALID_KERNEL :
+ return "invalid kernel";
+
+ case CL_INVALID_ARG_INDEX :
+ return "invalid argument index";
+
+ case CL_INVALID_ARG_VALUE :
+ return "invalid argument value";
+
+ case CL_INVALID_MEM_OBJECT :
+ return "invalid memory object";
+
+ case CL_INVALID_SAMPLER :
+ return "invalid sampler";
+
+ case CL_INVALID_ARG_SIZE :
+ return "invalid argument size";
+
+ case CL_INVALID_COMMAND_QUEUE :
+ return "invalid command queue";
+
+ case CL_INVALID_CONTEXT :
+ return "invalid context";
+
+ case CL_INVALID_VALUE :
+ return "invalid value";
+
+ case CL_INVALID_EVENT_WAIT_LIST :
+ return "invalid wait list";
+
+ case CL_MAP_FAILURE :
+ return "map failure";
+
+ case CL_MEM_OBJECT_ALLOCATION_FAILURE :
+ return "object allocation failure";
+
+ case CL_OUT_OF_HOST_MEMORY :
+ return "out of host memory";
+
+ case CL_OUT_OF_RESOURCES :
+ return "out of resources";
+
+ case CL_INVALID_KERNEL_NAME :
+ return "invalid kernel name";
+
+ case CL_INVALID_KERNEL_ARGS :
+ return "invalid kernel arguments";
+
+ case CL_INVALID_WORK_GROUP_SIZE :
+ return "invalid work group size";
+
+ case CL_IMAGE_FORMAT_NOT_SUPPORTED :
+ return "image format not supported";
+
+ case CL_INVALID_WORK_DIMENSION :
+ return "invalid work dimension";
+
+ default :
return "unknown error";
}
}
diff --git a/src/compare_hkl.c b/src/compare_hkl.c
index 5846682f..b926c3ae 100644
--- a/src/compare_hkl.c
+++ b/src/compare_hkl.c
@@ -331,49 +331,51 @@ int main(int argc, char *argv[])
{
switch (c) {
- case 'h' :
+
+ case 'h' :
show_help(argv[0]);
return 0;
- case 'o' :
+ case 'o' :
ratiofile = strdup(optarg);
break;
- case 'y' :
+ case 'y' :
sym_str = strdup(optarg);
break;
- case 'p' :
+ case 'p' :
pdb = strdup(optarg);
break;
- case 'u' :
+ case 'u' :
config_unity = 1;
break;
- case 0 :
+ case 0 :
break;
- case 2 :
+ case 2 :
if ( sscanf(optarg, "%e", &rmin_fix) != 1 ) {
ERROR("Invalid value for --rmin\n");
return 1;
}
break;
- case 3 :
+ case 3 :
if ( sscanf(optarg, "%e", &rmax_fix) != 1 ) {
ERROR("Invalid value for --rmax\n");
return 1;
}
break;
- case 4 :
+ case 4 :
config_shells = get_r_shell(optarg);
break;
- default :
+ default :
return 1;
+
}
}
diff --git a/src/get_hkl.c b/src/get_hkl.c
index 9f86f0f7..de5d74de 100644
--- a/src/get_hkl.c
+++ b/src/get_hkl.c
@@ -391,44 +391,46 @@ int main(int argc, char *argv[])
longopts, NULL)) != -1) {
switch (c) {
- case 'h' :
+
+ case 'h' :
show_help(argv[0]);
return 0;
- case 't' :
+ case 't' :
template = strdup(optarg);
break;
- case 'o' :
+ case 'o' :
output = strdup(optarg);
break;
- case 'i' :
+ case 'i' :
input_file = strdup(optarg);
break;
- case 'y' :
+ case 'y' :
mero_str = strdup(optarg);
break;
- case 'w' :
+ case 'w' :
holo_str = strdup(optarg);
break;
- case 'e' :
+ case 'e' :
expand_str = strdup(optarg);
break;
- case 2 :
+ case 2 :
adu_per_photon = strtof(optarg, NULL);
have_adu_per_photon = 1;
break;
- case 0 :
+ case 0 :
break;
- default :
+ default :
return 1;
+
}
}
diff --git a/src/hdfsee.c b/src/hdfsee.c
index 22302ec8..613572a2 100644
--- a/src/hdfsee.c
+++ b/src/hdfsee.c
@@ -151,15 +151,16 @@ int main(int argc, char *argv[])
char *test;
switch (c) {
- case 'h' :
+
+ case 'h' :
show_help(argv[0]);
return 0;
- case 'p' :
+ case 'p' :
peaks = strdup(optarg);
break;
- case 'i' :
+ case 'i' :
boost = atoi(optarg);
if ( boost < 1 ) {
ERROR("Intensity boost must be a positive"
@@ -168,7 +169,7 @@ int main(int argc, char *argv[])
}
break;
- case 'b' :
+ case 'b' :
binning = atoi(optarg);
if ( binning < 1 ) {
ERROR("Binning must be a positive integer.\n");
@@ -176,19 +177,19 @@ int main(int argc, char *argv[])
}
break;
- case 'c' :
+ case 'c' :
cscale = strdup(optarg);
break;
- case 'e' :
+ case 'e' :
element = strdup(optarg);
break;
- case 'g' :
+ case 'g' :
geometry = strdup(optarg);
break;
- case 2 :
+ case 2 :
ring_size = strtod(optarg, &test);
if ( test == optarg ) {
ERROR("Ring size must be numerical.\n");
@@ -196,7 +197,7 @@ int main(int argc, char *argv[])
}
break;
- case 'r' :
+ case 'r' :
config_showrings = 1;
reslist = strdup(optarg);
int nchar = strlen(reslist);
@@ -219,10 +220,10 @@ int main(int argc, char *argv[])
}
break;
- case 0 :
+ case 0 :
break;
- default :
+ default :
return 1;
}
diff --git a/src/partial_sim.c b/src/partial_sim.c
index 39621a6c..6b99864e 100644
--- a/src/partial_sim.c
+++ b/src/partial_sim.c
@@ -343,47 +343,48 @@ int main(int argc, char *argv[])
longopts, NULL)) != -1)
{
switch (c) {
- case 'h' :
+
+ case 'h' :
show_help(argv[0]);
return 0;
- case 'o' :
+ case 'o' :
output_file = strdup(optarg);
break;
- case 'i' :
+ case 'i' :
input_file = strdup(optarg);
break;
- case 'b' :
+ case 'b' :
beamfile = strdup(optarg);
break;
- case 'p' :
+ case 'p' :
cellfile = strdup(optarg);
break;
- case 'g' :
+ case 'g' :
geomfile = strdup(optarg);
break;
- case 'y' :
+ case 'y' :
sym_str = strdup(optarg);
break;
- case 'n' :
+ case 'n' :
n = atoi(optarg);
break;
- case 'r' :
+ case 'r' :
save_file = strdup(optarg);
break;
- case 'j' :
+ case 'j' :
n_threads = atoi(optarg);
break;
- case 'c' :
+ case 'c' :
cnoise = strtod(optarg, &rval);
if ( *rval != '\0' ) {
ERROR("Invalid cell noise value.\n");
@@ -391,15 +392,16 @@ int main(int argc, char *argv[])
}
break;
- case 2 :
+ case 2 :
phist_file = strdup(optarg);
break;
- case 0 :
+ case 0 :
break;
- default :
+ default :
return 1;
+
}
}
diff --git a/src/partialator.c b/src/partialator.c
index 91f2ff99..4fa8c2bd 100644
--- a/src/partialator.c
+++ b/src/partialator.c
@@ -325,35 +325,36 @@ int main(int argc, char *argv[])
{
switch (c) {
- case 'h' :
+
+ case 'h' :
show_help(argv[0]);
return 0;
- case 'i' :
+ case 'i' :
infile = strdup(optarg);
break;
- case 'g' :
+ case 'g' :
geomfile = strdup(optarg);
break;
- case 'j' :
+ case 'j' :
nthreads = atoi(optarg);
break;
- case 'y' :
+ case 'y' :
sym_str = strdup(optarg);
break;
- case 'o' :
+ case 'o' :
outfile = strdup(optarg);
break;
- case 'n' :
+ case 'n' :
n_iter = atoi(optarg);
break;
- case 'b' :
+ case 'b' :
beam = get_beam_parameters(optarg);
if ( beam == NULL ) {
ERROR("Failed to load beam parameters"
@@ -362,15 +363,16 @@ int main(int argc, char *argv[])
}
break;
- case 'r' :
+ case 'r' :
reference_file = strdup(optarg);
break;
- case 0 :
+ case 0 :
break;
- default :
+ default :
return 1;
+
}
}
diff --git a/src/pattern_sim.c b/src/pattern_sim.c
index c207e0dc..03b009b4 100644
--- a/src/pattern_sim.c
+++ b/src/pattern_sim.c
@@ -294,15 +294,16 @@ int main(int argc, char *argv[])
longopts, NULL)) != -1) {
switch (c) {
- case 'h' :
+
+ case 'h' :
show_help(argv[0]);
return 0;
- case 'r' :
+ case 'r' :
config_randomquat = 1;
break;
- case 'n' :
+ case 'n' :
n_images = strtol(optarg, &rval, 10);
if ( *rval != '\0' ) {
ERROR("Invalid number of images.\n");
@@ -310,43 +311,43 @@ int main(int argc, char *argv[])
}
break;
- case 'i' :
+ case 'i' :
intfile = strdup(optarg);
break;
- case 't' :
+ case 't' :
grad_str = strdup(optarg);
break;
- case 'p' :
+ case 'p' :
filename = strdup(optarg);
break;
- case 'o' :
+ case 'o' :
outfile = strdup(optarg);
break;
- case 'w' :
+ case 'w' :
powder_fn = strdup(optarg);
break;
- case 'g' :
+ case 'g' :
geometry = strdup(optarg);
break;
- case 'b' :
+ case 'b' :
beamfile = strdup(optarg);
break;
- case 'y' :
+ case 'y' :
sym_str = strdup(optarg);
break;
- case 2 :
+ case 2 :
gpu_dev = atoi(optarg);
break;
- case 3 :
+ case 3 :
min_size = strtod(optarg, &rval);
if ( *rval != '\0' ) {
ERROR("Invalid minimum size.\n");
@@ -355,7 +356,7 @@ int main(int argc, char *argv[])
random_size++;
break;
- case 4 :
+ case 4 :
max_size = strtod(optarg, &rval);
if ( *rval != '\0' ) {
ERROR("Invalid maximum size.\n");
@@ -364,11 +365,12 @@ int main(int argc, char *argv[])
random_size++;
break;
- case 0 :
+ case 0 :
break;
- default :
+ default :
return 1;
+
}
}
diff --git a/src/post-refinement.c b/src/post-refinement.c
index cf7b2576..78c47d07 100644
--- a/src/post-refinement.c
+++ b/src/post-refinement.c
@@ -241,7 +241,7 @@ static void apply_shift(struct image *image, int k, double shift)
{
switch ( k ) {
- case REF_DIV :
+ case REF_DIV :
if ( isnan(shift) ) {
ERROR("NaN divergence shift\n");
} else {
@@ -250,23 +250,23 @@ static void apply_shift(struct image *image, int k, double shift)
}
break;
- case REF_R :
+ case REF_R :
image->profile_radius += shift;
break;
- case REF_ASX :
- case REF_ASY :
- case REF_ASZ :
- case REF_BSX :
- case REF_BSY :
- case REF_BSZ :
- case REF_CSX :
- case REF_CSY :
- case REF_CSZ :
+ case REF_ASX :
+ case REF_ASY :
+ case REF_ASZ :
+ case REF_BSX :
+ case REF_BSY :
+ case REF_BSZ :
+ case REF_CSX :
+ case REF_CSY :
+ case REF_CSZ :
apply_cell_shift(image->indexed_cell, k, shift);
break;
- default :
+ default :
ERROR("No shift defined for parameter %i\n", k);
abort();
diff --git a/src/powder_plot.c b/src/powder_plot.c
index 3f49695a..049b9c0e 100644
--- a/src/powder_plot.c
+++ b/src/powder_plot.c
@@ -775,51 +775,51 @@ int main(int argc, char *argv[])
switch (c) {
- case 'h' :
+ case 'h' :
show_help(argv[0]);
return 0;
- case 'i' :
+ case 'i' :
filename = strdup(optarg);
break;
- case 'o' :
+ case 'o' :
output = strdup(optarg);
break;
- case 'g' :
+ case 'g' :
geometry = strdup(optarg);
break;
- case 'b' :
+ case 'b' :
beamf = strdup(optarg);
break;
- case 'p' :
+ case 'p' :
pdb = strdup(optarg);
break;
- case 'y' :
+ case 'y' :
sym_str = strdup(optarg);
break;
- case 's' :
+ case 's' :
hist_info.histsize = atoi(optarg);
break;
- case 'e' :
+ case 'e' :
element = strdup(optarg);
break;
- case 1 :
+ case 1 :
hist_info.q_max = atof(optarg);
break;
- case 2 :
+ case 2 :
hist_info.q_min = atof(optarg);
break;
- case 3 :
+ case 3 :
if (strcmp(optarg, "linear") == 0 ) {
hist_info.spacing = LINEAR;
} else if (strcmp(optarg, "wilson") == 0 ) {
@@ -832,14 +832,14 @@ int main(int argc, char *argv[])
}
break;
- case 'd' :
+ case 'd' :
datatype = strdup(optarg);
break;
- case 0 :
+ case 0 :
break;
- default :
+ default :
return 1;
}
@@ -1096,45 +1096,50 @@ int main(int argc, char *argv[])
}
/* Process reflections based on file type and data type */
- switch (file_type) {
- case FILE_H5 :
+ switch ( file_type ) {
+ case FILE_H5 :
n_patterns++;
n_peaks = process_h5(&image, &hist_info, histdata);
free(image.data);
break;
- case FILE_HKL :
+ case FILE_HKL :
n_patterns++; //inc number of patterns used
n_peaks = process_hkl(&image, sym, cell, &hist_info, histdata,
q_scaling, use_redundancy);
break;
- case FILE_STREAM :
- switch (data_type) {
- case PLOT_REFL :
+ case FILE_STREAM :
+ switch ( data_type ) {
+
+ case PLOT_REFL :
n_peaks = process_stream_reflection(fh, &image,
&hist_info, histdata, &n_patterns);
break;
- case PLOT_HKL :
+
+ case PLOT_HKL :
n_peaks = process_stream_hkl(fh, &image, &hist_info,
+
histdata, cell, &n_patterns);
break;
- case PLOT_PEAKS :
+ case PLOT_PEAKS :
n_peaks = process_stream_peaks(fh, &image, &hist_info,
histdata, &n_patterns, only_indexed);
break;
- case PLOT_H5 :
+
+ case PLOT_H5 :
n_peaks = process_stream_h5(fh, &image, &hist_info,
histdata, config_satcorr, only_indexed,
&n_patterns, element);
break;
- default :
+
+ default :
break;
}
fclose(fh);
break;
- default :
+ default :
break;
}
diff --git a/src/render_hkl.c b/src/render_hkl.c
index a63cbad3..a01e7609 100644
--- a/src/render_hkl.c
+++ b/src/render_hkl.c
@@ -118,23 +118,29 @@ static double max_value(RefList *list, int wght, const SymOpList *sym)
n = num_equivs(sym, m);
switch ( wght ) {
- case WGHT_I :
+
+ case WGHT_I :
val = get_intensity(refl);
break;
- case WGHT_SQRTI :
+
+ case WGHT_SQRTI :
val = get_intensity(refl);
val = (val>0.0) ? sqrt(val) : 0.0;
break;
- case WGHT_COUNTS :
+
+ case WGHT_COUNTS :
val = get_redundancy(refl);
val /= (double)n;
break;
- case WGHT_RAWCOUNTS :
+
+ case WGHT_RAWCOUNTS :
val = get_redundancy(refl);
break;
- default :
+
+ default :
ERROR("Invalid weighting.\n");
abort();
+
}
if ( val > max ) max = val;
@@ -192,23 +198,29 @@ static void draw_circles(double xh, double xk, double xl,
yi = (h*yh + k*yk + l*yl) / ny;
switch ( wght) {
- case WGHT_I :
+
+ case WGHT_I :
val = get_intensity(refl);
break;
- case WGHT_SQRTI :
+
+ case WGHT_SQRTI :
val = get_intensity(refl);
val = (val>0.0) ? sqrt(val) : 0.0;
break;
- case WGHT_COUNTS :
+
+ case WGHT_COUNTS :
val = get_redundancy(refl);
val /= (double)n;
break;
- case WGHT_RAWCOUNTS :
+
+ case WGHT_RAWCOUNTS :
val = get_redundancy(refl);
break;
- default :
+
+ default :
ERROR("Invalid weighting.\n");
abort();
+
}
/* Absolute location in image based on 2D basis */
@@ -621,43 +633,44 @@ int main(int argc, char *argv[])
longopts, NULL)) != -1) {
switch (c) {
- case 'h' :
+
+ case 'h' :
show_help(argv[0]);
return 0;
- case 'p' :
+ case 'p' :
pdb = strdup(optarg);
break;
- case 'b' :
+ case 'b' :
boost = atof(optarg);
break;
- case 'y' :
+ case 'y' :
sym_str = strdup(optarg);
break;
- case 'w' :
+ case 'w' :
weighting = strdup(optarg);
break;
- case 'c' :
+ case 'c' :
cscale = strdup(optarg);
break;
- case 'd' :
+ case 'd' :
down = strdup(optarg);
break;
- case 'r' :
+ case 'r' :
right = strdup(optarg);
break;
- case 'o' :
+ case 'o' :
outfile = strdup(optarg);
break;
- case 2 :
+ case 2 :
errno = 0;
scale_top = strtod(optarg, &endptr);
if ( !( (optarg[0] != '\0') && (endptr[0] == '\0') )
@@ -672,11 +685,12 @@ int main(int argc, char *argv[])
}
break;
- case 0 :
+ case 0 :
break;
- default :
+ default :
return 1;
+
}
}
generated by cgit v1.2.3 (git 2.25.1) at 2024-11-15 14:51:34 +0000