ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Update Colvars library to version 2020-01-27

Browse Source 
One new feature (arithmetic path variables) and several smaller enhancements
or bugfixes.

    Fix error check when loading an old state file
    https://github.com/Colvars/colvars/pull/317

    Get default values for grid boundaries when available
    https://github.com/Colvars/colvars/pull/310

    Allow redefining existing index groups (warn when this happens)
    https://github.com/Colvars/colvars/pull/302

    Simplified replica communication syntax in metadynamics
    https://github.com/Colvars/colvars/pull/301

    Obtain the bias_energy for ABF biases
    https://github.com/Colvars/colvars/pull/294

    Fix reading path file with vector CVCs
    https://github.com/Colvars/colvars/pull/288

    Fix segfault at deleting CVBasedPath
    https://github.com/Colvars/colvars/pull/286

    Parrinello's (arithmetic) pathCV in CV space
    https://github.com/Colvars/colvars/pull/274

    Fix race condition when starting a bundle of walkers
    https://github.com/Colvars/colvars/pull/279
This commit is contained in:
Giacomo Fiorin
2020-01-27 13:39:58 -05:00
parent 5eef3b1828
commit 9427fc50a5
56 changed files with 1876 additions and 1017 deletions
Download Patch File Download Diff File Expand all files Collapse all files

33
lib/colvars/colvarparse.h
View File

@ -2,7 +2,7 @@
// 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
// 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.
@ -12,10 +12,10 @@
#include <cstring>
#include <string>
#include <map>
#include "colvarmodule.h"
#include "colvarvalue.h"
#include "colvarparams.h"
/// \file colvarparse.h Parsing functions for collective variables
@ -23,37 +23,24 @@
/// \brief Base class containing parsing functions; all objects which
/// need to parse input inherit from this
class colvarparse {
class colvarparse : public colvarparams {
public:
/// Default constructor
inline colvarparse()
{
init();
}
colvarparse();
/// Constructor that stores the object's config string
inline colvarparse(const std::string& conf)
{
init(conf);
}
colvarparse(const std::string& conf);
/// Set the object ready to parse a new configuration string
inline void init()
{
config_string.clear();
clear_keyword_registry();
}
void init();
/// Set a new config string for this object
inline void init(std::string const &conf)
{
if (! config_string.size()) {
init();
config_string = conf;
}
}
void init(std::string const &conf);
/// Default destructor
virtual ~colvarparse();
/// Get the configuration string (includes comments)
inline std::string const & get_config() const