Class ComputeVertexDihedralEnergy#

Inheritance Relationships#

Base Type#

Class Documentation#

class ComputeVertexDihedralEnergy : public ComputeForceClass#

ComputeVertexDihedralEnergy Compute the Dihedral Harmonics Energy/Force.

Public Functions

inline ComputeVertexDihedralEnergy(SystemClass &system)#
inline ~ComputeVertexDihedralEnergy()#
inline virtual void set_default_properties(void) override#

Set property.

inline virtual void set_property(std::map<std::string, std::map<std::string, std::string>> &region_map) override#
inline virtual std::map<std::string, std::string> get_info(void) override#

Get the type object.

Returns:

std::string

virtual void compute_energy(void) override#

calculate bengind energy use dihedral harmonics as \( E_{bend} = \frac 1 2 k_b (1 - \cos(\theta - \theta_0)) \), where \( k_b \) is the bending rigidity, \( \theta \) and \( \theta_0 \) are the angle and preferred dihedral angle of the triangles meeting at the edge.

Parameters:

vertex – id

Returns:

the bending energy at vertex

virtual void compute(void) override#

compute force for the actual configuration

Parameters:

void –

Returns:

void

virtual real compute_edge_energy(int) override#

compute the energy in a given edge

Parameters:

edge –

Returns:

real

virtual real compute_vertex_energy(int) override#

compute the energy in a vertex edge

Parameters:

face –

Returns:

real

virtual void compute_stress(void) override#

compute force for the actual configuration

Parameters:

void –

Returns:

void

virtual void compute_atomic_stress(void) override#

compute force for the actual configuration

Parameters:

void –

Returns:

void

inline void set_property(std::map<std::string, std::map<std::pair<std::string, std::string>, std::string>> &region_map)#
inline void set_property(std::map<std::string, std::map<std::string, std::string>> &region_map)
inline void set_property(std::map<std::string, std::string> &region_map)#