Is the current step a repetition of a step just executed? This is set to true when the step 0 of a new "run" command is being executed, regardless of

Assign a vector to a slice of this vector

Get the latest value of the charge

Get the latest value of the mass

update the output_filename

\brief Return the gradient of the scalar field from finite differences Input coordinates are those of gradient grid, shifted wrt scalar grid Should no

\brief Get a vector with the binned value(s) indexed by ix, normalized if applicable

Wrap an index vector around periodic boundary conditions or detects edges if non-periodic

write output files

Construct gradient field object from an ABF-saved file

create class and parse arguments in LAMMPS script. Syntax: fix ID group-ID colvars <config_file> [optional flags...] optional keyword value pairs:

Sets the name of the variable

Initialize from the given list of colvars.traj files Any optional arguments are passed to read_files()

Returns the length of the trajectory

String representation of the trajectory

An earlier version of _append_data using np.loadtxt - very slow for large datasets