int main(void)
{
t_conf x;
if (read_file(&x) == FAIL || process_conf(&x) == FAIL)
return (FAIL);
return (0);
}
int
sc_profile_load(struct sc_profile *profile, const char *filename)
{
struct sc_context *ctx = profile->card->ctx;
scconf_context *conf;
const char *profile_dir = NULL;
char path[PATH_MAX];
int res = 0, i;
for (i = 0; ctx->conf_blocks[i]; i++) {
profile_dir = scconf_get_str(ctx->conf_blocks[i], "profile_dir", NULL);
if (profile_dir)
break;
}
if (!profile_dir) {
profile_dir = SC_PKCS15_PROFILE_DIRECTORY;
}
sc_debug(ctx, "Using profile directory '%s'.", profile_dir);
#ifdef _WIN32
snprintf(path, sizeof(path), "%s\\%s.%s",
profile_dir, filename, SC_PKCS15_PROFILE_SUFFIX);
#else /* _WIN32 */
snprintf(path, sizeof(path), "%s/%s.%s",
profile_dir, filename, SC_PKCS15_PROFILE_SUFFIX);
#endif /* _WIN32 */
if (profile->card->ctx->debug >= 2) {
sc_debug(profile->card->ctx,
"Trying profile file %s", path);
}
conf = scconf_new(path);
res = scconf_parse(conf);
if (res > 0 && profile->card->ctx->debug >= 2) {
sc_debug(profile->card->ctx,
"profile %s loaded ok", path);
}
if (res < 0)
return SC_ERROR_FILE_NOT_FOUND;
if (res == 0) {
/* FIXME - we may want to display conf->errmsg here. */
return SC_ERROR_SYNTAX_ERROR;
}
res = process_conf(profile, conf);
scconf_free(conf);
return res;
}
int main(int argc, const char *argv[])
{
CavConfig cfg;
const char *run_control_file = "cavity_volumes_fin.inp";
if (argc > 1)
run_control_file = argv[1];
if (!cfg.init(run_control_file)) {
std::cerr << "Error while initializing from run control file : " << run_control_file << std::endl;
return 2;
}
cfg.out_inf << "Run control file : " << run_control_file << std::endl;
CGAL::Timer t;
int processed_cnt = 0;
cfg.out_inf << std::endl;
t.start();
while (cfg.next_timestep()) {
const Array_double_3 &a = cfg.atoms.back();
cfg.out_inf << "Number of input atoms : " << cfg.atoms.size() << std::endl;
cfg.out_inf << "MD info : " << cfg.ts_info << std::endl;
cfg.out_inf << "Box : [ " << cfg.box[0] << ", " << cfg.box[1] << ", " << cfg.box[2] << " ]" << std::endl;
cfg.out_inf << "Last atom : " << a[0] << " " << a[1] << " " << a[2] << std::endl;
if (!process_conf(cfg)) {
cfg.out_inf << "process_conf() error. Exiting..." << std::endl;
return 1;
}
processed_cnt++;
}
t.stop();
// save accumulated per-atom surfaces
if (cfg.out_asf.is_open()) {
long double total_surf = std::accumulate(cfg.atom_confs_surf.begin(), cfg.atom_confs_surf.end(), 0.0L);
cfg.out_asf << total_surf << std::endl; // first line is total exposed surface of all atoms in all confs
cfg.out_asf << cfg.atom_confs_surf.size() << std::endl; // second line is the number of atoms
for (size_t i = 0; i < cfg.atom_confs_surf.size(); i++)
cfg.out_asf << cfg.atom_confs_surf[i] << std::endl;
}
cfg.out_inf << "Processed " << processed_cnt << " (of " << cfg.traj_ts_cnt() << ") configurations." << std::endl;
cfg.out_inf << "Time: " << t.time() << " sec." << std::endl;
return 0;
}
