colvarproxy_volmaps Class Reference

Container of grid-based objects. More...

#include <colvarproxy_volmaps.h>

Inheritance diagram for colvarproxy_volmaps:

Public Types
enum	{ volmap_flag_null = 0 , volmap_flag_gradients = 1 , volmap_flag_use_atom_field = (1<<8) }
	Flags controlling what computation is done on the map.

Public Member Functions
	colvarproxy_volmaps ()
	Contructor.
virtual	~colvarproxy_volmaps ()
	Destructor.
int	reset ()
	Clear volumetric map data.
virtual int	check_volmaps_available ()
	Test whether the engine provides code to load volumetric maps as CVs.
virtual int	check_engine_volmaps_available ()
	Test whether the engine supports offloaded computation of volumetric maps.
int	add_volmap_slot (int volmap_id)
	Create a slot for a volumetric map not requested yet.
virtual int	request_engine_volmap_by_id (int volmap_id)
virtual int	request_engine_volmap_by_name (std::string const &volmap_name)
virtual int	init_internal_volmap_by_id (int volmap_id)
virtual int	init_internal_volmap_by_name (std::string const &filename)
virtual int	load_internal_volmap_from_file (std::string const &filename)
virtual int	clear_volmap (int index)
	Used by the CVC destructors.
int	get_volmap_id (int index) const
	Get the numeric ID of the given volumetric map (for the MD program).
cvm::real	get_engine_volmap_value (int index) const
	Read the current value of the volumetric map.
void	apply_engine_volmap_force (int index, cvm::real const &new_force)
	Request that this force is applied to the given volumetric map by the engine.
virtual int	compute_volmap (int flags, int volmap_index, cvm::atom_group *ag, cvm::real *value, cvm::real *atom_field)
	Re-weigh an atomic field (e.g. a colvar) by the value of a volumetric map.
void	compute_rms_volmaps_applied_force ()
	Compute the root-mean-square of the applied forces.
void	compute_max_volmaps_applied_force ()
	Compute the maximum norm among all applied forces.

Protected Attributes
std::vector< int >	volmaps_ids
	Array of numeric IDs of volumetric maps (-1 if loaded internally).
std::vector< size_t >	volmaps_refcount
	Keep track of how many times each vol map is used by a separate colvar object.
std::vector< cvm::real >	volmaps_values
	Current total values of the volmaps (when computed by the MD engine).
std::vector< cvm::real >	volmaps_new_colvar_forces
	Forces applied from colvars, to be communicated to the MD engine.
std::vector< std::string >	volmaps_filenames
	Names of files containing maps (empty when maps are loaded by MD engine).
cvm::real	volmaps_rms_applied_force_
	Root-mean-square of the the applied forces.
cvm::real	volmaps_max_applied_force_
	Maximum norm among all applied forces.

Detailed Description

Container of grid-based objects.

Member Function Documentation

check_engine_volmaps_available()

int colvarproxy_volmaps::check_engine_volmaps_available ( )

virtual

Test whether the engine supports offloaded computation of volumetric maps.

Reimplemented in colvarproxy_namd.

check_volmaps_available()

int colvarproxy_volmaps::check_volmaps_available ( )

virtual

Test whether the engine provides code to load volumetric maps as CVs.

Reimplemented in colvarproxy_namd, and colvarproxy_vmd.

clear_volmap()

int colvarproxy_volmaps::clear_volmap ( int index )

virtual

Used by the CVC destructors.

Reimplemented in colvarproxy_namd, and colvarproxy_vmd.

compute_volmap()

int colvarproxy_volmaps::compute_volmap ( int flags, int volmap_index, cvm::atom_group * ag, cvm::real * value, cvm::real * atom_field )

virtual

Re-weigh an atomic field (e.g. a colvar) by the value of a volumetric map.

Parameters

flags	Combination of flags
volmap_index	Index of the map in the proxy arrays
ag	Pointer to the SOA atom group
value	Pointer to location of total to increment
atom_field	Array of atomic field values (if NULL, ones are used)

Reimplemented in colvarproxy_namd, and colvarproxy_vmd.

init_internal_volmap_by_id()

int colvarproxy_volmaps::init_internal_volmap_by_id ( int volmap_id )

virtual

Select a map from the MD engine for internal computation

Parameters

volmap_id

Numeric ID used by the MD engine

Returns

Index of the map in the colvarproxy arrays

Reimplemented in colvarproxy_namd, and colvarproxy_vmd.

init_internal_volmap_by_name()

int colvarproxy_volmaps::init_internal_volmap_by_name ( std::string const & filename )

virtual

Select a map from the MD engine for internal computation

Parameters

volmap_name

Name used by the MD engine

Returns

Index of the map in the colvarproxy arrays

Reimplemented in colvarproxy_namd.

load_internal_volmap_from_file()

int colvarproxy_volmaps::load_internal_volmap_from_file ( std::string const & filename )

virtual

Load a map internally in Colvars, and select it for internal computation

Parameters

filename

Name of file containing the map

Returns

Index of the map in the colvarproxy arrays

Reimplemented in colvarproxy_namd, and colvarproxy_vmd.

request_engine_volmap_by_id()

int colvarproxy_volmaps::request_engine_volmap_by_id ( int volmap_id )

virtual

Request this map for computation by the MD engine

Parameters

volmap_id

Numeric ID used by the MD engine

Returns

Index of the map in the colvarproxy arrays

Reimplemented in colvarproxy_namd.

request_engine_volmap_by_name()

int colvarproxy_volmaps::request_engine_volmap_by_name ( std::string const & volmap_name )

virtual

Request this map for computation by the MD engine

Parameters

volmap_name

Name used by the MD engine

Returns

Index of the map in the colvarproxy arrays

Reimplemented in colvarproxy_namd.

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

• colvarproxy_volmaps.h
• colvarproxy_volmaps.cpp