version 1.17 | version 1.18 |
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| |
// -*- c++ -*- | // -*- c++ -*- |
| |
| // This file is part of the Collective Variables module (Colvars). |
| // The original version of Colvars and its updates are located at: |
| // https://github.com/colvars/colvars |
| // Please update all Colvars source files before making any changes. |
| // If you wish to distribute your changes, please submit them to the |
| // Colvars repository at GitHub. |
| |
#include <cmath> | #include <cmath> |
| |
#include "colvarmodule.h" | #include "colvarmodule.h" |
| |
} else { | } else { |
atoms->b_center = true; | atoms->b_center = true; |
atoms->ref_pos.assign(1, cvm::atom_pos(0.0, 0.0, 0.0)); | atoms->ref_pos.assign(1, cvm::atom_pos(0.0, 0.0, 0.0)); |
| atoms->fit_gradients.assign(atoms->size(), cvm::rvector(0.0, 0.0, 0.0)); |
} | } |
| |
x.type(colvarvalue::type_scalar); | x.type(colvarvalue::type_scalar); |