version 1.22 | version 1.23 |
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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 |
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atoms.clear(); | atoms.clear(); |
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// TODO: check with proxy whether atom forces etc are available | // TODO: check with proxy whether atom forces etc are available |
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index = -1; | index = -1; |
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| 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; |
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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()); |
} | } |
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cvm::decrease_depth(); | cvm::decrease_depth(); |