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#if HAVE_CONFIG_H
# include <config.h>
#endif
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <errno.h>
#include <assert.h>
#include "freesasa_internal.h"
#include "classifier.h"
// to control error messages (used for debugging and testing)
static freesasa_verbosity verbosity;
int
freesasa_set_verbosity(freesasa_verbosity s)
{
if (s == FREESASA_V_NORMAL ||
s == FREESASA_V_NOWARNINGS ||
s == FREESASA_V_SILENT ||
s == FREESASA_V_DEBUG) {
verbosity = s;
return FREESASA_SUCCESS;
}
return FREESASA_WARN;
}
freesasa_verbosity
freesasa_get_verbosity(void)
{
return verbosity;
}
static int
write_result(FILE *log,
freesasa_node *result)
{
assert(log);
assert(freesasa_node_type(result) == FREESASA_NODE_RESULT);
const char *name = NULL;
freesasa_node *structure = NULL, *chain = NULL;
const freesasa_nodearea *area = NULL;
name = freesasa_node_name(result);
structure = freesasa_node_children(result);
assert(structure);
area = freesasa_node_area(structure);
assert(area);
fprintf(log,"\nINPUT\n");
if (name == NULL) fprintf(log,"source : unknown\n");
else fprintf(log,"source : %s\n",name);
fprintf(log,"chains : %s\n", freesasa_node_structure_chain_labels(structure));
fprintf(log,"model : %d\n", freesasa_node_structure_model(structure));
fprintf(log,"atoms : %d\n", freesasa_node_structure_n_atoms(structure));
fprintf(log,"\nRESULTS (A^2)\n");
fprintf(log,"Total : %10.2f\n", area->total);
fprintf(log,"Apolar : %10.2f\n", area->apolar);
fprintf(log,"Polar : %10.2f\n", area->polar);
if (area->unknown > 0) {
fprintf(log,"Unknown : %10.2f\n",area->unknown);
}
chain = freesasa_node_children(structure);
while (chain) {
area = freesasa_node_area(chain);
assert(area);
fprintf(log, "CHAIN %s : %10.2f\n",freesasa_node_name(chain), area->total);
chain = freesasa_node_next(chain);
}
fflush(log);
if (ferror(log)) {
return fail_msg(strerror(errno));
}
return FREESASA_SUCCESS;
}
static int
write_selections(FILE *log,
freesasa_node *result)
{
freesasa_node *structure = freesasa_node_children(result);
while (structure) {
const freesasa_selection **selection = freesasa_node_structure_selections(structure);
if (selection && *selection) {
fprintf(log, "\nSELECTIONS\n");
while(*selection) {
fprintf(log, "%s : %10.2f\n",
freesasa_selection_name(*selection),
freesasa_selection_area(*selection));
++selection;
}
}
structure = freesasa_node_next(structure);
}
fflush(log);
if (ferror(log)) {
return fail_msg(strerror(errno));
}
return FREESASA_SUCCESS;
}
static int
write_parameters(FILE *log,
const freesasa_parameters *parameters)
{
assert(log);
const freesasa_parameters *p = parameters;
if (p == NULL) p = &freesasa_default_parameters;
fprintf(log,"\nPARAMETERS\n");
fprintf(log,"algorithm : %s\n",freesasa_alg_name(p->alg));
fprintf(log,"probe-radius : %.3f\n", p->probe_radius);
if (USE_THREADS)
fprintf(log,"threads : %d\n",p->n_threads);
switch(p->alg) {
case FREESASA_SHRAKE_RUPLEY:
fprintf(log,"testpoints : %d\n",p->shrake_rupley_n_points);
break;
case FREESASA_LEE_RICHARDS:
fprintf(log,"slices : %d\n",p->lee_richards_n_slices);
break;
default:
assert(0);
break;
}
fflush(log);
if (ferror(log)) {
return fail_msg(strerror(errno));
}
return FREESASA_SUCCESS;
}
int
freesasa_write_res(FILE *log,
freesasa_node *root)
{
assert(log);
assert(root);
assert(freesasa_node_type(root) == FREESASA_NODE_ROOT);
freesasa_node *result, *structure, *chain, *residue;
int n_res = freesasa_classify_n_residue_types()+1, i_res;
double *residue_area = malloc(sizeof(double) * n_res);
if (residue_area == NULL) return mem_fail();
result = freesasa_node_children(root);
while (result) {
for (int i = 0; i < n_res; ++i) residue_area[i] = 0;
structure = freesasa_node_children(result);
while (structure) {
chain = freesasa_node_children(structure);
while (chain) {
residue = freesasa_node_children(chain);
while(residue) {
assert(freesasa_node_type(residue) == FREESASA_NODE_RESIDUE);
i_res = freesasa_classify_residue(freesasa_node_name(residue));
residue_area[i_res] += freesasa_node_area(residue)->total;
residue = freesasa_node_next(residue);
}
chain = freesasa_node_next(chain);
}
structure = freesasa_node_next(structure);
}
fprintf(log, "# Residue types in %s\n", freesasa_node_name(result));
for (int i_res = 0; i_res < n_res; ++i_res) {
double sasa = residue_area[i_res];
if (i_res < 20 || sasa > 0) {
fprintf(log, "RES %s : %10.2f\n",
freesasa_classify_residue_name(i_res),
sasa);
}
}
fprintf(log, "\n");
result = freesasa_node_next(result);
}
fflush(log);
if (ferror(log)) {
return fail_msg(strerror(errno));
}
return FREESASA_SUCCESS;
}
int
freesasa_write_seq(FILE *log,
freesasa_node *root)
{
assert(log);
assert(root);
assert(freesasa_node_type(root) == FREESASA_NODE_ROOT);
freesasa_node *result, *structure, *chain, *residue;
result = freesasa_node_children(root);
while (result) {
structure = freesasa_node_children(result);
fprintf(log, "# Residues in %s\n", freesasa_node_name(result));
while (structure) {
chain = freesasa_node_children(structure);
while (chain) {
residue = freesasa_node_children(chain);
while(residue) {
assert(freesasa_node_type(residue) == FREESASA_NODE_RESIDUE);
fprintf(log, "SEQ %s %s %s : %7.2f\n",
freesasa_node_name(chain),
freesasa_node_residue_number(residue),
freesasa_node_name(residue),
freesasa_node_area(residue)->total);
residue = freesasa_node_next(residue);
}
chain = freesasa_node_next(chain);
}
structure = freesasa_node_next(structure);
}
fprintf(log,"\n");
result = freesasa_node_next(result);
}
fflush(log);
if (ferror(log)) {
return fail_msg(strerror(errno));
}
return FREESASA_SUCCESS;
}
int
freesasa_write_log(FILE *log,
freesasa_node *root)
{
assert(log);
assert(freesasa_node_type(root) == FREESASA_NODE_ROOT);
freesasa_node *result = freesasa_node_children(root);
int several = (freesasa_node_next(result) != NULL); // are there more than one result
int err = 0;
if (write_parameters(log, freesasa_node_result_parameters(result)) == FREESASA_FAIL)
++err;
while(result) {
if (several) fprintf(log, "\n\n####################\n");
if (write_result(log, result) == FREESASA_FAIL) ++err;
if (write_selections(log, result) == FREESASA_FAIL) ++err;
result = freesasa_node_next(result);
}
if (err) return FREESASA_FAIL;
return FREESASA_SUCCESS;
}
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