Inheritance diagram for LAMMPS_NS::FixColvars:

Collaboration diagram for LAMMPS_NS::FixColvars:

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Public Member Functions
	FixColvars (class LAMMPS , int, char *)

int	setmask () override

void	init () override

void	setup (int) override

int	modify_param (int, char **) override

void	min_setup (int vflag) override

void	min_post_force (int) override

void	post_force (int) override

void	post_force_respa (int, int, int) override

void	end_of_step () override

void	post_run () override

double	compute_scalar () override

double	memory_usage () override

void	write_restart (FILE *) override

void	restart (char *) override

Protected Member Functions
void	init_taglist ()

void	set_thermostat_temperature ()
	Share with Colvars the thermostat fix named by tfix_name.

void	setup_io ()
	Tell Colvars where to get its state from and where to save it.

int	parse_fix_arguments (int narg, char **arg, bool fix_constructor=true)

Protected Attributes
colvarproxy_lammps *	proxy

char *	conf_file

char *	inp_name

char *	out_name

char *	tfix_name

int	rng_seed

double	t_target = 0.0

double	energy

int	me

int	num_coords

tagint *	taglist

int	nmax

int	size_one

struct commdata *	comm_buf

double *	force_buf

unsigned char *	script_args [100]
	Arguments passed from fix_modify to the Colvars script interface.

IntHash_NS::inthash_t *	idmap

int	nlevels_respa

int	store_forces

int	unwrap_flag

int	init_flag

MPI_Comm	root2root

Static Protected Attributes
static int	instances =0

Member Function Documentation

◆ parse_fix_arguments()

int FixColvars::parse_fix_arguments	(	int	narg,
		char **	arg,
		bool	fix_constructor = `true`
	)

protected

Parse LAMMPS-specific arguments to either fix or fix_modify

Parameters

narg	Number of arguments
arg	Array of strings
fix_constructor	If false, try Colvars commands if LAMMPS ones fail

The documentation for this class was generated from the following files: