Collective Variables Module - Developer Documentation
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colvar::gspath Class Reference

Colvar component: alternative path collective variable using geometry, variable s For more information see https://plumed.github.io/doc-v2.5/user-doc/html/_p_a_t_h.html Diaz Leines, G.; Ensing, B. Path Finding on High-Dimensional Free Energy Landscapes. Phys. Rev. Lett. 2012, 109 (2), 020601. https://doi.org/10.1103/PhysRevLett.109.020601. More...

`#include <colvarcomp.h>`

Inheritance diagram for colvar::gspath:
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Collaboration diagram for colvar::gspath:
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## Public Member Functions

gspath (std::string const &conf)

virtual void calc_value ()
Calculate the variable. More...

Calculate the atomic gradients, to be reused later in order to apply forces. More...

virtual void apply_force (colvarvalue const &force)
Apply the collective variable force, by communicating the atomic forces to the simulation program (Note: the ft member is not altered by this function) More...

Public Member Functions inherited from colvar::CartesianBasedPath
CartesianBasedPath (std::string const &conf)

virtual void calc_value ()=0
Calculate the variable. More...

virtual void apply_force (colvarvalue const &force)=0
Apply the collective variable force, by communicating the atomic forces to the simulation program (Note: the ft member is not altered by this function) More...

Public Member Functions inherited from colvar::cvc
cvc (std::string const &conf)
Constructor. More...

int set_function_type (std::string const &type)
Set the value of function_type and its dependencies.

virtual int init (std::string const &conf)

virtual int init_dependencies ()
Initialize dependency tree. More...

cvm::atom_groupparse_group (std::string const &conf, char const *group_key, bool optional=false)
Within the constructor, make a group parse its own options from the provided configuration string Returns reference to new group.

virtual int init_total_force_params (std::string const &conf)
Parse options pertaining to total force calculation.

int setup ()
After construction, set data related to dependency handling.

cvc ()
Default constructor (used when colvar::cvc objects are declared within other ones)

virtual ~cvc ()
Destructor.

virtual const std::vector< feature * > & features () const
Implementation of the feature list accessor for colvar. More...

virtual std::vector< feature * > & modify_features ()

virtual std::vector< std::vector< int > > get_atom_lists ()
Get vector of vectors of atom IDs for all atom groups.

Obtain data needed for the calculation for the backend.

virtual void calc_value ()=0
Calculate the variable. More...

Calculate the atomic gradients, to be reused later in order to apply forces. More...

Calculate finite-difference gradients alongside the analytical ones, for each Cartesian component.

virtual void collect_gradients (std::vector< int > const &atom_ids, std::vector< cvm::rvector > &atomic_gradients)
Calculate atomic gradients and add them to the corresponding item in gradient vector May be overridden by CVCs that do not store their gradients in the classic way, see dihedPC. More...

Calculate the total force from the system using the inverse atomic gradients. More...

virtual void calc_Jacobian_derivative ()
Calculate the divergence of the inverse atomic gradients. More...

colvarvalue const & value () const
Return the previously calculated value.

colvarvalue const & total_force () const
Return the previously calculated total force.

colvarvalue const & Jacobian_derivative () const
Return the previously calculated divergence of the inverse atomic gradients.

virtual void apply_force (colvarvalue const &cvforce)=0
Apply the collective variable force, by communicating the atomic forces to the simulation program (Note: the ft member is not altered by this function) More...

virtual cvm::real dist2 (colvarvalue const &x1, colvarvalue const &x2) const
Square distance between x1 and x2 (can be redefined to transparently implement constraints, symmetries and periodicities) More...

virtual colvarvalue dist2_lgrad (colvarvalue const &x1, colvarvalue const &x2) const
Gradient(with respect to x1) of the square distance (can be redefined to transparently implement constraints, symmetries and periodicities) More...

virtual colvarvalue dist2_rgrad (colvarvalue const &x1, colvarvalue const &x2) const
Gradient(with respect to x2) of the square distance (can be redefined to transparently implement constraints, symmetries and periodicities) More...

virtual void wrap (colvarvalue &x_unwrapped) const
Wrap value (for periodic/symmetric cvcs) More...

void register_atom_group (cvm::atom_group *ag)
Store a pointer to new atom group, and list as child for dependencies.

virtual colvarvalue const * get_param_grad (std::string const &param_name)
Pointer to the gradient of parameter param_name.

virtual int set_param (std::string const &param_name, void const *new_value)
Set the named parameter to the given value. More...

void set_value (colvarvalue const &new_value)

Public Member Functions inherited from colvarparse
colvarparse ()
Default constructor.

colvarparse (const std::string &conf)
Constructor that stores the object's config string.

void clear ()
Set the object ready to parse a new configuration string.

void set_string (std::string const &conf)
Set a new config string for this object.

~colvarparse () override
Default destructor.

std::string const & get_config () const
Get the configuration string (includes comments)

int check_keywords (std::string &conf, char const *key)
Check that all the keywords within "conf" are in the list of allowed keywords; this will invoke strip_values() first and then loop over all words.

void clear_keyword_registry ()
Use this after parsing a config string (note that check_keywords() calls it already)

bool get_keyval (std::string const &conf, char const *key, int &value, int const &def_value=0, Parse_Mode const parse_mode=parse_normal)

bool get_keyval (std::string const &conf, char const *key, size_t &value, size_t const &def_value=0, Parse_Mode const parse_mode=parse_normal)

bool get_keyval (std::string const &conf, char const *key, long &value, long const &def_value=0, Parse_Mode const parse_mode=parse_normal)

bool get_keyval (std::string const &conf, char const *key, cvm::step_number &value, cvm::step_number const &def_value=0, Parse_Mode const parse_mode=parse_normal)

bool get_keyval (std::string const &conf, char const *key, std::string &value, std::string const &def_value=std::string(""), Parse_Mode const parse_mode=parse_normal)

bool get_keyval (std::string const &conf, char const *key, cvm::real &value, cvm::real const &def_value=0.0, Parse_Mode const parse_mode=parse_normal)

bool get_keyval (std::string const &conf, char const *key, cvm::rvector &value, cvm::rvector const &def_value=cvm::rvector(), Parse_Mode const parse_mode=parse_normal)

bool get_keyval (std::string const &conf, char const *key, cvm::quaternion &value, cvm::quaternion const &def_value=cvm::quaternion(), Parse_Mode const parse_mode=parse_normal)

bool get_keyval (std::string const &conf, char const *key, colvarvalue &value, colvarvalue const &def_value=colvarvalue(colvarvalue::type_notset), Parse_Mode const parse_mode=parse_normal)

bool get_keyval (std::string const &conf, char const *key, bool &value, bool const &def_value=false, Parse_Mode const parse_mode=parse_normal)

bool get_keyval (std::string const &conf, char const *key, std::vector< int > &values, std::vector< int > const &def_values=std::vector< int >(0, 0), Parse_Mode const parse_mode=parse_normal)

bool get_keyval (std::string const &conf, char const *key, std::vector< size_t > &values, std::vector< size_t > const &def_values=std::vector< size_t >(0, 0), Parse_Mode const parse_mode=parse_normal)

bool get_keyval (std::string const &conf, char const *key, std::vector< long > &values, std::vector< long > const &def_values=std::vector< long >(0, 0), Parse_Mode const parse_mode=parse_normal)

bool get_keyval (std::string const &conf, char const *key, std::vector< std::string > &values, std::vector< std::string > const &def_values=std::vector< std::string >(0, std::string("")), Parse_Mode const parse_mode=parse_normal)

bool get_keyval (std::string const &conf, char const *key, std::vector< cvm::real > &values, std::vector< cvm::real > const &def_values=std::vector< cvm::real >(0, 0.0), Parse_Mode const parse_mode=parse_normal)

bool get_keyval (std::string const &conf, char const *key, std::vector< cvm::rvector > &values, std::vector< cvm::rvector > const &def_values=std::vector< cvm::rvector >(0, cvm::rvector()), Parse_Mode const parse_mode=parse_normal)

bool get_keyval (std::string const &conf, char const *key, std::vector< cvm::quaternion > &values, std::vector< cvm::quaternion > const &def_values=std::vector< cvm::quaternion >(0, cvm::quaternion()), Parse_Mode const parse_mode=parse_normal)

bool get_keyval (std::string const &conf, char const *key, std::vector< colvarvalue > &values, std::vector< colvarvalue > const &def_values=std::vector< colvarvalue >(0, colvarvalue(colvarvalue::type_notset)), Parse_Mode const parse_mode=parse_normal)

bool key_lookup (std::string const &conf, char const *key, std::string *data=nullptr, size_t *save_pos=nullptr)
Low-level function for parsing configuration strings; automatically adds the requested keyword to the list of valid ones. More...

std::istream & read_config_line (std::istream &is, std::string &line)
Reads a configuration line, adds it to config_string, and returns the stream. More...

template<>
int _get_keyval_scalar_value_ (std::string const &key_str, std::string const &data, bool &value, bool const &)

template<>
int _get_keyval_scalar_novalue_ (std::string const &key_str, bool &value, Parse_Mode const &parse_mode)

Public Member Functions inherited from colvarparams
int param_exists (std::string const &param_name)
Whether the parameter param_name exists.

virtual std::vector< std::string > get_param_names ()
Get a copy of the names of registered parameters.

virtual std::vector< std::string > get_param_grad_names ()
Get a copy of the names of registered parameter gradients.

virtual void const * get_param_ptr (std::string const &param_name)
Pointer to the parameter param_name.

virtual void const * get_param_grad_ptr (std::string const &param_name)
Pointer to the gradient of parameter param_name.

virtual cvm::real get_param (std::string const &param_name)
Value of the parameter param_name (must be a scalar)

virtual int set_param (std::string const &param_name, void const *new_value)
Set the named parameter to the given value. More...

Public Member Functions inherited from colvardeps
int get_time_step_factor () const
returns time_step_factor

void init_feature (int feature_id, const char *description, feature_type type)
Pair a numerical feature ID with a description and type.

bool is_not_set (int id)

bool is_dynamic (int id)

bool is_static (int id)

bool is_user (int id)

virtual const std::vector< feature * > & features () const =0

virtual std::vector< feature * > & modify_features ()=0

void remove_child (colvardeps *child)

void remove_all_children ()

bool is_enabled (int f=f_cv_active) const

bool is_available (int f=f_cv_active) const

void provide (int feature_id, bool truefalse=true)

void set_enabled (int feature_id, bool truefalse=true)
Enable or disable, depending on flag value.

int enable (int f, bool dry_run=false, bool toplevel=true)

int disable (int f)

void free_children_deps ()

void restore_children_deps ()
re-enable children features (to be used when object becomes active)

int decr_ref_count (int f)

virtual void do_feature_side_effects (int)

virtual int init_dependencies ()=0
Initialize dependency tree for object of a derived class. More...

void require_feature_self (int f, int g)
Make feature f require feature g within the same object.

void exclude_feature_self (int f, int g)
Make features f and g mutually exclusive within the same object.

void require_feature_children (int f, int g)
Make feature f require feature g within children.

void require_feature_alt (int f, int g, int h)
Make feature f require either g or h within the same object.

void require_feature_alt (int f, int g, int h, int i)
Make feature f require any of g, h, or i within the same object.

void require_feature_alt (int f, int g, int h, int i, int j)
Make feature f require any of g, h, i, or j within the same object.

void print_state ()
print all enabled features and those of children, for debugging

void check_enabled (int f, std::string const &reason) const
Check that a feature is enabled, raising COLVARS_BUG_ERROR if not.

Public Member Functions inherited from GeometricPathCV::GeometricPathBase< cvm::atom_pos, cvm::real, GeometricPathCV::path_sz::S >
GeometricPathBase (size_t vector_size, const cvm::atom_pos &element=cvm::atom_pos(), size_t total_frames=1, bool p_use_second_closest_frame=true, bool p_use_third_closest_frame=false, bool p_use_z_square=false)

GeometricPathBase (size_t vector_size, const std::vector< cvm::atom_pos > &elements, size_t total_frames=1, bool p_use_second_closest_frame=true, bool p_use_third_closest_frame=false, bool p_use_z_square=false)

virtual void initialize (size_t vector_size, const cvm::atom_pos &element=cvm::atom_pos(), size_t total_frames=1, bool p_use_second_closest_frame=true, bool p_use_third_closest_frame=false, bool p_use_z_square=false)

virtual void initialize (size_t vector_size, const std::vector< cvm::atom_pos > &elements, size_t total_frames=1, bool p_use_second_closest_frame=true, bool p_use_third_closest_frame=false, bool p_use_z_square=false)

virtual void prepareVectors ()=0

virtual void updateDistanceToReferenceFrames ()=0

virtual void compute ()

virtual void determineClosestFrames ()

virtual void computeValue ()

virtual void computeDerivatives ()

## Protected Member Functions

virtual void prepareVectors ()

virtual void updateDistanceToReferenceFrames ()

Protected Member Functions inherited from colvar::CartesianBasedPath
virtual void computeDistanceBetweenReferenceFrames (std::vector< cvm::real > &result)

virtual void computeDistanceToReferenceFrames (std::vector< cvm::real > &result)

Protected Member Functions inherited from colvar::cvc
int update_description ()
Update the description string based on name and type.

void init_as_distance ()
Set data types for a scalar distance (convenience function)

void init_as_angle ()
Set data types for a bounded angle (0Â° to 180Â°)

void init_as_periodic_angle ()
Set data types for a periodic angle (-180Â° to 180Â°)

void init_scalar_boundaries (cvm::real lb, cvm::real ub)
Set two scalar boundaries (convenience function)

Protected Member Functions inherited from colvarparse
bool get_key_string_value (std::string const &conf, char const *key, std::string &data)
Get the string value of a keyword, and save it for later parsing.

bool get_key_string_multi_value (std::string const &conf, char const *key, std::vector< std::string > &data)
Get multiple strings from repeated instances of a same keyword.

template<typename TYPE >
bool _get_keyval_scalar_ (std::string const &conf, char const *key, TYPE &value, TYPE const &def_value, Parse_Mode const &parse_mode)
Template for single-value keyword parsers.

template<typename TYPE >
bool _get_keyval_vector_ (std::string const &conf, char const *key, std::vector< TYPE > &values, std::vector< TYPE > const &def_values, Parse_Mode const &parse_mode)
Template for multiple-value keyword parsers.

template<typename TYPE >
int _get_keyval_scalar_value_ (std::string const &key_str, std::string const &data, TYPE &value, TYPE const &def_value)
Extract the value of a variable from a string.

template<typename TYPE >
int _get_keyval_scalar_novalue_ (std::string const &key_str, TYPE &value, Parse_Mode const &parse_mode)
Handle the case where the user provides a keyword without value.

template<typename TYPE >
void mark_key_set_user (std::string const &key_str, TYPE const &value, Parse_Mode const &parse_mode)
Record that the keyword has just been user-defined.

template<typename TYPE >
void mark_key_set_default (std::string const &key_str, TYPE const &def_value, Parse_Mode const &parse_mode)
Record that the keyword has just been set to its default value.

void error_key_required (std::string const &key_str, Parse_Mode const &parse_mode)
Raise error condition due to the keyword being required!

True if the keyword has been set already.

Add a new valid keyword to the list.

void strip_values (std::string &conf)
Remove all the values from the config string.

Protected Member Functions inherited from colvarparams
colvarparams ()
Default constructor.

virtual ~colvarparams ()
Default destructor.

void register_param (std::string const &param_name, void *param_ptr)
Register the given parameter.

Register the gradient of the given parameter.

Protected Member Functions inherited from colvardeps
bool get_keyval_feature (colvarparse *cvp, std::string const &conf, char const *key, int feature_id, bool const &def_value, colvarparse::Parse_Mode const parse_mode=colvarparse::parse_normal)
Parse a keyword and enable a feature accordingly.

## Private Attributes

cvm::rotation rot_v3

Public Types inherited from colvarparse
enum  Parse_Mode {
parse_null = 0 , parse_echo = (1<<1) , parse_echo_default = (1<<2) , parse_deprecation_warning = (1<<3) ,
parse_silent = 0 , parse_required = (1<<16) , parse_override = (1<<17) , parse_restart = (1<<18) ,
parse_normal = (1<<1) | (1<<2) | (1<<17) , parse_deprecated = (1<<1) | (1<<3) | (1<<17)
}
How a keyword is parsed in a string. More...

Public Types inherited from colvardeps
enum  features_biases {
f_cvb_active , f_cvb_awake , f_cvb_step_zero_data , f_cvb_apply_force ,
f_cvb_bypass_ext_lagrangian , f_cvb_get_total_force , f_cvb_output_acc_work , f_cvb_history_dependent ,
f_cvb_time_dependent , f_cvb_scalar_variables , f_cvb_calc_pmf , f_cvb_calc_ti_samples ,
f_cvb_write_ti_samples , f_cvb_write_ti_pmf , f_cvb_scale_biasing_force , f_cvb_ntot
}

enum  features_colvar {
f_cv_collect_atom_ids , f_cv_fdiff_velocity , f_cv_total_force , f_cv_total_force_calc ,
f_cv_subtract_applied_force , f_cv_Jacobian , f_cv_hide_Jacobian , f_cv_extended_Lagrangian ,
f_cv_external , f_cv_Langevin , f_cv_output_energy , f_cv_output_value ,
f_cv_output_velocity , f_cv_output_applied_force , f_cv_output_total_force , f_cv_lower_boundary ,
f_cv_upper_boundary , f_cv_hard_lower_boundary , f_cv_hard_upper_boundary , f_cv_reflecting_lower_boundary ,
f_cv_reflecting_upper_boundary , f_cv_grid , f_cv_runave , f_cv_corrfunc ,
f_cv_scripted , f_cv_custom_function , f_cv_periodic , f_cv_single_cvc ,
f_cv_scalar , f_cv_linear , f_cv_homogeneous , f_cv_multiple_ts ,
f_cv_ntot
}

enum  features_cvc {
f_cvc_active , f_cvc_scalar , f_cvc_periodic , f_cvc_width ,
f_cvc_pbc_minimum_image , f_cvc_com_based , f_cvc_scalable , f_cvc_scalable_com ,
f_cvc_collect_atom_ids , f_cvc_ntot
}

enum  features_atomgroup {
f_ag_active , f_ag_center , f_ag_center_origin , f_ag_rotate ,
f_ag_scalable , f_ag_scalable_com , f_ag_collect_atom_ids , f_ag_ntot
}

Static Public Member Functions inherited from colvar::cvc
static void delete_features ()

Static Public Member Functions inherited from colvarparse
static std::string to_lower_cppstr (std::string const &in)
Return a lowercased copy of the string.

static std::istream & getline_nocomments (std::istream &is, std::string &s)
Works as std::getline() but also removes everything between a comment character and the following newline.

static int check_braces (std::string const &conf, size_t const start_pos)
Check if the content of a config string has matching braces. More...

static int check_ascii (std::string const &conf)
Check that a config string contains non-ASCII characters. More...

static void split_string (const std::string &data, const std::string &delim, std::vector< std::string > &dest)
Split a string with a specified delimiter into a vector. More...

Public Attributes inherited from colvar::cvc
std::string name
The name of the object (helps to identify this cvc instance when debugging)

std::string function_type
Description of the type of collective variable. More...

std::string config_key
Keyword used in the input to denote this CVC.

cvm::real sup_coeff
Coefficient in the polynomial combination (default: 1.0)

int sup_np
Exponent in the polynomial combination (default: 1)

cvm::real period
Period of the values of this CVC (default: 0.0, non periodic)

cvm::real wrap_center
If the component is periodic, wrap around this value (default: 0.0)

int init_code = COLVARS_OK
Current initialization state; TODO remove this when using init() after default constructor.

std::vector< cvm::atom_group * > atom_groups
Pointers to all atom groups, to let colvars collect info e.g. atomic gradients.

bool b_try_scalable
Whether or not this CVC will be computed in parallel whenever possible.

Public Attributes inherited from colvardeps
std::string description

Static Public Attributes inherited from colvar::cvc
static std::vector< feature * > cvc_features
Implementation of the feature list for colvar.

Static Public Attributes inherited from colvarparse
static const char *const white_space = " \t"
Accepted white space delimiters, used in key_lookup()

Protected Types inherited from colvarparse
enum  key_set_mode { key_not_set = 0 , key_set_user = 1 , key_set_default = 2 }
How a keyword has been set.

Protected Types inherited from colvardeps
enum  feature_type { f_type_not_set , f_type_dynamic , f_type_user , f_type_static }
Enum of possible feature types.

Protected Attributes inherited from colvar::CartesianBasedPath
cvm::atom_groupatoms
Selected atoms.

bool has_user_defined_fitting
Fitting options.

std::vector< std::vector< cvm::atom_pos > > reference_frames
Reference frames.

std::vector< std::vector< cvm::atom_pos > > reference_fitting_frames

std::vector< cvm::atom_group * > comp_atoms
Atom groups for RMSD calculation together with reference frames.

size_t total_reference_frames
Total number of reference frames.

Protected Attributes inherited from colvar::cvc
std::vector< std::string > function_types
Record the type of this class as well as those it is derived from.

colvarvalue x
Cached value.

colvarvalue x_old
Value at the previous step.

colvarvalue ft
Calculated total force (Note: this is calculated from the total atomic forces read from the program, subtracting fromt the "internal" forces of the system the "external" forces from the colvar biases)

colvarvalue jd
Calculated Jacobian derivative (divergence of the inverse gradients): serves to calculate the phase space correction.

colvarvalue lower_boundary
Location of the lower boundary (not defined by user choice)

colvarvalue upper_boundary
Location of the upper boundary (not defined by user choice)

cvm::real width
CVC-specific default colvar width.

Protected Attributes inherited from colvarparse
std::string const keyword_delimiters_left
Characters allowed immediately to the left of a kewyord.

std::string const keyword_delimiters_right
Characters allowed immediately to the right of a kewyord.

std::list< std::string > allowed_keywords
List of legal keywords for this object: this is updated by each call to colvarparse::get_keyval() or colvarparse::key_lookup()

std::map< std::string, key_set_modekey_set_modes
Track which keywords have been already set, and how.

std::list< size_t > data_begin_pos
List of delimiters for the values of each keyword in the configuration string; all keywords will be stripped of their values before the keyword check is performed.

std::list< size_t > data_end_pos
List of delimiters for the values of each keyword in the configuration string; all keywords will be stripped of their values before the keyword check is performed.

std::string config_string
Configuration string of the object (includes comments)

Protected Attributes inherited from colvarparams
std::map< std::string, void const * > param_map
Pointers to relevant parameters that may be accessed by other objects.

std::map< std::string, colvarvalue const * > param_grad_map
Derivatives of the object with respect to internal parameters.

Protected Attributes inherited from colvardeps
int time_step_factor

std::vector< feature_statefeature_states
List of the states of all features.

Protected Attributes inherited from GeometricPathCV::GeometricPathBase< cvm::atom_pos, cvm::real, GeometricPathCV::path_sz::S >
cvm::real v1v1

cvm::real v2v2

cvm::real v3v3

cvm::real v4v4

cvm::real v1v3

cvm::real v1v4

cvm::real f

cvm::real dx

cvm::real s

cvm::real z

cvm::real zz

std::vector< cvm::atom_posv1

std::vector< cvm::atom_posv2

std::vector< cvm::atom_posv3

std::vector< cvm::atom_posv4

std::vector< cvm::atom_posdfdv1

std::vector< cvm::atom_posdfdv2

std::vector< cvm::atom_posdzdv1

std::vector< cvm::atom_posdzdv2

std::vector< cvm::realframe_distances

std::vector< size_t > frame_index

bool use_second_closest_frame

bool use_third_closest_frame

bool use_z_square

long min_frame_index_1

long min_frame_index_2

long min_frame_index_3

long sign

double M

double m

## Detailed Description

Colvar component: alternative path collective variable using geometry, variable s For more information see https://plumed.github.io/doc-v2.5/user-doc/html/_p_a_t_h.html Diaz Leines, G.; Ensing, B. Path Finding on High-Dimensional Free Energy Landscapes. Phys. Rev. Lett. 2012, 109 (2), 020601. https://doi.org/10.1103/PhysRevLett.109.020601.

## ◆ apply_force()

 void colvar::gspath::apply_force ( colvarvalue const & cvforce )
virtual

Apply the collective variable force, by communicating the atomic forces to the simulation program (Note: the ft member is not altered by this function)

Note: multiple calls to this function within the same simulation step will add the forces altogether

Parameters
 cvforce The collective variable force, usually coming from the biases and eventually manipulated by the parent colvar object

Implements colvar::CartesianBasedPath.

virtual

Calculate the atomic gradients, to be reused later in order to apply forces.

Reimplemented from colvar::cvc.

## ◆ calc_value()

 void colvar::gspath::calc_value ( )
virtual

Calculate the variable.

Implements colvar::CartesianBasedPath.

## ◆ prepareVectors()

 void colvar::gspath::prepareVectors ( )
protectedvirtual

## ◆ updateDistanceToReferenceFrames()

 void colvar::gspath::updateDistanceToReferenceFrames ( )
protectedvirtual

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