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added structure to all functions of library

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arcan1s
2014-01-28 03:11:30 +04:00
parent 38eb392e32
commit d88f3b317f
44 changed files with 945 additions and 819 deletions
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9
mathmech/trj2pdb/src/CMakeLists.txt
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@ -14,9 +14,10 @@ message (STATUS "${SUBPROJECT} SOURCES: ${SOURCES}")
message (STATUS "${SUBPROJECT} HEADERS: ${HEADERS}")
# link libraries and compile
add_executable (${MM_PREFIX}${SUBPROJECT} ${SOURCES} ${HEADERS})
add_dependencies (${MM_PREFIX}${SUBPROJECT} ${LIBRARIES})
target_link_libraries (${MM_PREFIX}${SUBPROJECT} ${ADDITIONAL_LIB} ${LIBRARIES})
add_executable (${SUBPROJECT} ${SOURCES} ${HEADERS})
set_target_properties (${SUBPROJECT} PROPERTIES OUTPUT_NAME ${MM_PREFIX}${SUBPROJECT})
add_dependencies (${SUBPROJECT} ${LIBRARIES})
target_link_libraries (${SUBPROJECT} ${ADDITIONAL_LIB} ${LIBRARIES})
# install properties
install (TARGETS ${MM_PREFIX}${SUBPROJECT} DESTINATION bin)
install (TARGETS ${SUBPROJECT} DESTINATION bin)

37
mathmech/trj2pdb/src/main.c
View File

@ -27,28 +27,27 @@ int main(int argc, char *argv[])
*/
{
char tmp_str[2048];
int error, i, *tmp_int;
int error, i, tmp_int;
FILE *f_inp, *f_log;
char *ch_type_atoms, input[256], logfile[256], output[256];
float cell[3], *coords;
int *label_mol, log, *needed_mol, num_atoms, num_mol, quiet, *true_label_mol;
char input[256], logfile[256], output[256];
float cell[3];
int log, *needed_mol, num_atoms, num_mol, quiet, *true_label_mol;
atom_info *_atom_info;
/* ch_type_atoms massive of char atom types
* input input file name
/* input input file name
* logfile log file name
* output output file name
*
* cell sell size
* coords massive of coordinates
*
* label_mol massive of numbers of molecule for atoms
* log status of log-mode
* needed_mol massive of numbers of needed molecule
* num_atoms number of atoms
* num_mol number of molecules
* quiet status of quiet-mode
* true_label_mol massive of true numbers of molecule for atoms
* _atom_info atom information structure
*/
set_defaults (input, &log, output, &quiet);
@ -131,18 +130,12 @@ int main(int argc, char *argv[])
}
fscanf (f_inp, "%i", &num_atoms);
fclose (f_inp);
ch_type_atoms = (char *) malloc (2 * num_atoms * sizeof (char));
coords = (float *) malloc (3 * 8 * num_atoms * sizeof (float));
label_mol = (int *) malloc (8 * num_atoms * sizeof (int));
_atom_info = (atom_info *) malloc (8 * num_atoms * sizeof (atom_info));
needed_mol = (int *) malloc (num_atoms * sizeof (int));
tmp_int = (int *) malloc (8 * num_atoms * sizeof (int));
true_label_mol = (int *) malloc (num_atoms * sizeof (int));
// error checking
if ((ch_type_atoms == NULL) ||
(coords == NULL) ||
(label_mol == NULL) ||
if ((_atom_info == NULL) ||
(needed_mol == NULL) ||
(tmp_int == NULL) ||
(true_label_mol == NULL))
{
print_message (quiet, stderr, log, f_log, 19, argv[0]);
@ -159,8 +152,8 @@ int main(int argc, char *argv[])
// reading coordinates
print_message (quiet, stdout, log, f_log, 7, input);
error = 1;
error = reading_coords (1, input, tmp_int[0], tmp_int, cell, &num_mol, &num_atoms,
true_label_mol, label_mol, tmp_int, coords, ch_type_atoms);
error = reading_coords (1, input, tmp_int, &tmp_int, cell, &num_mol, &num_atoms,
true_label_mol, _atom_info);
// print coordinates
if (error == 0)
@ -170,8 +163,7 @@ int main(int argc, char *argv[])
for (i=0; i<num_mol; i++)
needed_mol[i] = 8 * i;
error = 1;
error = print_structure (output, num_mol, needed_mol, num_atoms,
label_mol, ch_type_atoms, coords);
error = print_structure (output, num_mol, needed_mol, num_atoms, _atom_info);
}
if (error == 0)
print_message (quiet, stderr, log, f_log, 12, output);
@ -180,11 +172,8 @@ int main(int argc, char *argv[])
print_message (quiet, stdout, log, f_log, 15, argv[0]);
// free memory
free (ch_type_atoms);
free (coords);
free (label_mol);
free (_atom_info);
free (needed_mol);
free (tmp_int);
free (true_label_mol);
print_message (quiet, stdout, log, f_log, 16, argv[0]);