version 1.13 | version 1.14 |
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/// \brief Initialize an atom for collective variable calculation | /// \brief Initialize an atom for collective variable calculation |
/// and get its internal identifier \param atom_number Atom index in | /// and get its internal identifier \param atom_number Atom index in |
/// the system topology (starting from 1) | /// the system topology (1-based) |
atom(int atom_number); | atom(int atom_number); |
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/// \brief Initialize an atom for collective variable calculation | /// \brief Initialize an atom for collective variable calculation |
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/// are not used, either because they were not defined (e.g because | /// are not used, either because they were not defined (e.g because |
/// the colvar has not a scalar value) or the biases require to | /// the colvar has not a scalar value) or the biases require to |
/// micromanage the force. | /// micromanage the force. |
| /// This function will be phased out eventually, in favor of |
| /// apply_colvar_force() once that is implemented for non-scalar values |
void apply_force(cvm::rvector const &force); | void apply_force(cvm::rvector const &force); |
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}; | }; |