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fixed bug in envir

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arcan1s
2014-01-29 01:28:36 +04:00
parent c738f58985
commit b8e195de85
3 changed files with 4 additions and 3 deletions
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1
mathmech/CHANGELOG
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@ -1,4 +1,5 @@
V.1.2.0 () V.1.2.0 ()
* change license from GPL to Beerware
* changes in the architecture * changes in the architecture
+ added library + added library

2
mathmech/envir/src/main.c
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@ -190,7 +190,7 @@ _system_info.cell[0], _system_info.cell[1], _system_info.cell[2], ' ' , num_of_m
// reading coordinates // reading coordinates
print_message (quiet, stdout, log, f_log, 7, input); print_message (quiet, stdout, log, f_log, 7, input);
error = 1; error = 1;
error = reading_coords (0, input, tmp_int[0], tmp_int, &_system_info, true_label_mol, error = reading_coords (1, input, tmp_int[0], tmp_int, &_system_info, true_label_mol,
_atom_info); _atom_info);
centr_coords = (float *) malloc (3 * 8 * _system_info.num_mol * sizeof (float)); centr_coords = (float *) malloc (3 * 8 * _system_info.num_mol * sizeof (float));
needed_mol = (int *) malloc (_system_info.num_mol * sizeof (int)); needed_mol = (int *) malloc (_system_info.num_mol * sizeof (int));

4
mathmech/mm/include/mathmech/coords.h
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@ -29,8 +29,8 @@ int reading_coords (const int mode, const char *filename, const int type_inter,
* true_label_mol, _atom_info); * true_label_mol, _atom_info);
* @endcode * @endcode
* *
* @param mode mode of reading; '1' is statgen, '2' is envir or * @param mode mode of reading; '0' is statgen, '1' is envir or
* frad, '3' is agl * frad, '2' is agl
* @param filename input file name * @param filename input file name
* @param type_inter number of needed atoms * @param type_inter number of needed atoms
* (number of needed molecules) * (number of needed molecules)