| version 1.22 | version 1.23 |
|---|
| |
| | |
| int cvm::atom_group::init() | int cvm::atom_group::init() |
| { | { |
| if (!key.size()) key = "atoms"; | if (!key.size()) key = "unnamed"; |
| | description = "atom group " + key; |
| | // These will be overwritten by parse(), if initializing from a config string |
| | |
| atoms.clear(); | atoms.clear(); |
| | |
| // TODO: check with proxy whether atom forces etc are available | // TODO: check with proxy whether atom forces etc are available |
| |
| | |
| index = -1; | index = -1; |
| | |
| | b_dummy = false; |
| b_center = false; | b_center = false; |
| b_rotate = false; | b_rotate = false; |
| b_user_defined_fit = false; | b_user_defined_fit = false; |
| |
| | |
| if (b_print_atom_ids) { | if (b_print_atom_ids) { |
| cvm::log("Internal definition of the atom group:\n"); | cvm::log("Internal definition of the atom group:\n"); |
| | cvm::log(print_atom_ids()); |
| } | } |
| | |
| cvm::decrease_depth(); | cvm::decrease_depth(); |