diff --git a/mathmech/CHANGELOG b/mathmech/CHANGELOG index be4c579..82eab36 100644 --- a/mathmech/CHANGELOG +++ b/mathmech/CHANGELOG @@ -1,4 +1,5 @@ V.1.2.0 () + * change license from GPL to Beerware * changes in the architecture + added library diff --git a/mathmech/envir/src/main.c b/mathmech/envir/src/main.c index a369fe4..7efa980 100644 --- a/mathmech/envir/src/main.c +++ b/mathmech/envir/src/main.c @@ -190,7 +190,7 @@ _system_info.cell[0], _system_info.cell[1], _system_info.cell[2], ' ' , num_of_m // reading coordinates print_message (quiet, stdout, log, f_log, 7, input); 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); centr_coords = (float *) malloc (3 * 8 * _system_info.num_mol * sizeof (float)); needed_mol = (int *) malloc (_system_info.num_mol * sizeof (int)); diff --git a/mathmech/mm/include/mathmech/coords.h b/mathmech/mm/include/mathmech/coords.h index eb9a808..2894fa6 100644 --- a/mathmech/mm/include/mathmech/coords.h +++ b/mathmech/mm/include/mathmech/coords.h @@ -29,8 +29,8 @@ int reading_coords (const int mode, const char *filename, const int type_inter, * true_label_mol, _atom_info); * @endcode * - * @param mode mode of reading; '1' is statgen, '2' is envir or - * frad, '3' is agl + * @param mode mode of reading; '0' is statgen, '1' is envir or + * frad, '2' is agl * @param filename input file name * @param type_inter number of needed atoms * (number of needed molecules)