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Update Colvars to version 2020-02-27

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This update contains several small new features or usability improvements.
    Descriptions and authorship information can be accessed from the pull
    requests listed below.

    Allow setting sigma parameter directly for metadynamics
    https://github.com/Colvars/colvars/pull/325

    Remove default values for lowerWall and upperWall legacy keywords
    https://github.com/Colvars/colvars/pull/324

    biasActualColvar option to bypass extended-Lagragian for a bias
    https://github.com/Colvars/colvars/pull/321

    Flexible restart-reading
    https://github.com/Colvars/colvars/pull/320
This commit is contained in:
Giacomo Fiorin
2020-02-27 19:44:33 -05:00
parent 6e7e365981
commit 7be004512f
24 changed files with 508 additions and 365 deletions
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12
lib/colvars/colvar.h
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@ -229,17 +229,9 @@ public:
/// \brief Location of the lower boundary
colvarvalue lower_boundary;
/// \brief Location of the lower wall
colvarvalue lower_wall;
/// \brief Force constant for the lower boundary potential (|x-xb|^2)
cvm::real lower_wall_k;
/// \brief Location of the upper boundary
colvarvalue upper_boundary;
/// \brief Location of the upper wall
colvarvalue upper_wall;
/// \brief Force constant for the upper boundary potential (|x-xb|^2)
cvm::real upper_wall_k;
/// \brief Is the interval defined by the two boundaries periodic?
bool periodic_boundaries() const;
@ -453,9 +445,9 @@ public:
std::ostream & write_traj_label(std::ostream &os);
/// Read the collective variable from a restart file
std::istream & read_restart(std::istream &is);
std::istream & read_state(std::istream &is);
/// Write the collective variable to a restart file
std::ostream & write_restart(std::ostream &os);
std::ostream & write_state(std::ostream &os);
/// Write output files (if defined, e.g. in analysis mode)
int write_output_files();