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The Virtual Cell Model
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#include <Actin.h>
Public Member Functions | |
| void | import_config (vector< string > configlines) |
| void | Elastic_Force_Calculator (void) |
| void | export_for_resume (int MD_step) |
| void | export_for_resume (int MD_step, MyAtomInfo atoms[], int atom_count) |
| void | set_state (MyAtomInfo all_atoms[], int atom_count) |
| Set the current state (OpenMM) of the class. More... | |
| void | set_label (std::string lab) |
| Assigns the label(pdb) used to write to the trajectory files. More... | |
| int | get_num_of_nodes (void) |
| public access to total number of ECM nodes. More... | |
| std::string | get_label (void) |
| return the label(pdb) used to write to the trajectory files. More... | |
| double | get_node_pair_Nominal_Length_in_Nm (int bond_number) |
| double | get_abp_relaxlength (int bond_number) |
| double | get_MT_relaxlength (int bond_number) |
| double | get_node_position (int node_number, int node_coordinate) |
| double | get_node_mass (void) |
| Return the node mass. More... | |
| double | get_node_radius (int index) |
| void | shift_position (double x, double y, double z) |
| This function shifts the whole actin. More... | |
| void | shift_velocity (double vx, double vy, double vz) |
| double | get_node_velocity (int node_number, int node_coordinate) |
| Returns the x (0), y (1), and z (2) velocities of the node index (number). More... | |
| int | get_num_of_node_pairs (void) |
| Return the number of bonds between membrane nodes. More... | |
| int | get_num_of_abp_pairs (void) |
| Return the number of bonds between membrane nodes. More... | |
| int | get_num_of_MT_pairs (void) |
| int | get_spring_model (void) |
| Return input spring model, used to setup the openmm system for the bonds. More... | |
| int | get_abp_spring_model (void) |
| Return input abp spring model, used to setup the openmm system for the bonds. More... | |
| int | get_MT_spring_model (void) |
| int | get_node_pair (int bond_num, int node_id) |
| Return the id(int) of the nodes in the bonds. More... | |
| int | get_abp_pair (int bond_num, int node_id) |
| Return the id(int) of the nodes in the bonds. More... | |
| int | get_MT_pair (int bond_num, int node_id) |
| double | get_avg_node_dist (void) |
| Return the average distance of the nodes as calculated from the mesh. More... | |
| double | get_avg_abp_dist (void) |
| Return the average distance of the nodes as calculated from the mesh. More... | |
| double | get_avg_MT_dist (void) |
| double | get_abp_r0factor (void) |
| Return the abp r0 factor for rest length of bond. More... | |
| double | get_MT_r0factor (void) |
| double | get_act_r0factor (void) |
| Return the actin r0 factor for rest length of bond. More... | |
| double | get_spring_stiffness_coefficient (void) |
| Return spring stiffness coefficient. More... | |
| double | get_abp_spring_stiffness_coefficient (void) |
| Return abp spring stiffness coefficient. More... | |
| double | get_MT_spring_stiffness_coefficient (void) |
| double | get_contractile_force (void) |
| Return contractile constant force. More... | |
| double | get_contractile_k1 (void) |
| Return contractile stiffness_1. More... | |
| double | get_contractile_k2 (void) |
| Return contractile stiffness_2. More... | |
| double | get_contractile_rmin (void) |
| Return contractile r_min. More... | |
| double | get_contractile_rmax (void) |
| Return contractile r_max. More... | |
| double | get_abp_hill_co (void) |
| Return hill coefficient. More... | |
| double | get_MT_hill_co (void) |
| double | get_contractile_hill_co (void) |
| Return hill coefficient. More... | |
| int | get_contractile_model (void) |
| Return contractile type. More... | |
| int | get_abp_model (void) |
| Return abp type. More... | |
| int | get_MT_model (void) |
| double | get_abp_force (void) |
| Return contractile constant force. More... | |
| double | get_MT_force (void) |
| double | get_abp_k1 (void) |
| Return contractile stiffness_1. More... | |
| double | get_MT_k1 (void) |
| double | get_abp_k2 (void) |
| Return contractile stiffness_2. More... | |
| double | get_MT_k2 (void) |
| double | get_abp_rmin (void) |
| Return contractile r_min. More... | |
| double | get_MT_rmin (void) |
| double | get_abp_rmax (void) |
| Return contractile r_max. More... | |
| double | get_MT_rmax (void) |
| double | get_kelvin_damping_coefficient (void) |
| Return kelvin damping coefficient. More... | |
| int | get_ext_force_model (void) |
| Return external force model. More... | |
| double | get_kx (void) |
| double | get_ky (void) |
| double | get_kz (void) |
| void | check (void) |
| void | check_2 (void) |
| void | check_3 (void) |
| void | set_file_time (char *buffer) |
| void | set_index (int ind) |
| int | return_num_of_actin_membrane_shared_nodes (int j) |
| int | return_ActMem_shared_act_atom (int mem, int bond) |
| int | return_ActMem_shared_mem_atom (int mem, int bond) |
| void | add_to_force (double force, int index, int coor) |
| void | update_COM_velocity (void) |
| void | update_COM_position (void) |
| Actin () | |
| std::map< string, vector< string > > | get_map () |
| vector< string > | get_insertOrder () |
| void | assign_key_value (string key, string value) |
| void | assign_parameters (void) |
| void | consistancy_check (void) |
Public Attributes | |
| vector< vector< vector< int > > > | Actin_Membrane_shared_Node_list |
| vector< int > | Num_of_Actin_Membrane_shared_Nodes |
| std::map< string, vector< string > > | Params |
| vector< string > | insertOrder |
| vector< string > | values |
Private Member Functions | |
| void | read_actin_file (void) |
| void | Node_neighbour_list_constructor () |
| Construct a vector that lists all the neighbours of each node and their respective index in the 'Node_Bond_list'. More... | |
| void | initialise (std::string Mesh_file_name) |
| void | read_gmesh_file (std::string gmesh_file) |
| void | read_gmesh_file_2 (std::string gmesh_file) |
| void | Node_Bond_identifier (void) |
| void | Node_Bond_identifier_2 (void) |
| void | Node_Bond_identifier_3 (void) |
| double | Hookian (double distance, double initial_distance) |
| double | Kelvin (double distance, int bond_index) |
| void | set_bond_nominal_length (void) |
| void | set_node_radius (void) |
| void | initialise_node_bond_relaxed_length (void) |
| void | initialise_abp_bond_relaxed_length (void) |
| void | initialise_MT_bond_relaxed_length (void) |
| double | Maxwell (double distance, int bond_index) |
Private Attributes | |
| std::string | file_time |
| int | index |
| std::string | label |
| std::string | Mesh_file_name |
| std::string | MeshType |
| std::map< std::string, double > | param_map |
| double | Node_Mass =1 |
| string | Node_radius_stat |
| vector< double > | Node_radius |
| int | spring_model =2 |
| double | Spring_coefficient =100 |
| double | Contractile_force =10 |
| int | contractile_model = 1 |
| double | contractile_hill_co = 0 |
| double | Contractile_k1 =50 |
| double | Contractile_k2 =25 |
| double | Contractile_rmin =0 |
| double | Contractile_rmax =1000000 |
| double | act_r0factor = 1 |
| double | abp_force =0 |
| double | abp_k1 =0 |
| double | abp_k2 =0 |
| double | abp_rmin =0 |
| double | abp_rmax =1000000 |
| double | abp_r0factor = 1 |
| double | abp_hill_co = 100 |
| double | abp_model = 1 |
| double | abp_spring_model =2 |
| double | abp_Spring_coefficient =0 |
| double | MT_force =0 |
| double | MT_k1 =0 |
| double | MT_k2 =0 |
| double | MT_rmin =0 |
| double | MT_rmax =1000000 |
| double | MT_r0factor = 1 |
| double | MT_hill_co = 100 |
| double | MT_model = 1 |
| double | MT_spring_model =2 |
| double | MT_Spring_coefficient =0 |
| double | rescale_factor =1 |
| double | Damping_coefficient =0.5 |
| vector< double > | Shift_position_xyzVector |
| vector< double > | Shift_velocities_xyzVector |
| int | ext_force_model =0 |
| double | kx =10 |
| double | ky =10 |
| double | kz =10 |
| vector< vector< int > > | Node_neighbour_list |
| This list is used to store all the neighbours of nodes: Example: If node i has 4 neighbours: m, n, o, p Then we find these neighbours in the 'Node_neighbour_list' as follows: Node_neighbour_list [ i ][0] = m Node_neighbour_list [ i ][1] = n Node_neighbour_list [ i ][2] = o Node_neighbour_list [ i ][3] = p. More... | |
| vector< vector< int > > | Node_neighbour_list_respective_bond_index |
| This list is used to cross reference the neighbouring nodes to their respective index in the 'Node_neighbour_list'. More... | |
| string | mesh_format |
| int | Num_of_Nodes =0 |
| vector< vector< double > > | Node_Position |
| vector< vector< double > > | Node_Velocity |
| vector< vector< double > > | Node_Force |
| vector< vector< int > > | Pyramid_Nodes |
| vector< vector< int > > | filaments |
| vector< vector< int > > | abps |
| vector< vector< int > > | MTs |
| std::string | output_file_neme |
| vector< vector< int > > | Node_Bond_list |
| int | Num_of_Node_Pairs =0 |
| vector< vector< int > > | abp_Bond_list |
| int | Num_of_abp_Pairs =0 |
| vector< vector< int > > | MT_Bond_list |
| int | Num_of_MT_Pairs =0 |
| string | Node_Bond_Nominal_Length_stat |
| double | Node_Bond_user_defined_Nominal_Length_in_Nm |
| vector< double > | Node_Bond_Nominal_Length_in_Nm |
| vector< double > | abp_Bond_relaxed_length |
| vector< double > | MT_Bond_relaxed_length |
| double | Total_Potential_Energy =0 |
| double | Kelvin_Damping_Coefficient =100 |
| double | Total_Kinetic_Energy =0 |
| double | COM_velocity [3] ={0} |
| double | COM_position [3] ={0} |
| double | Dashpot_Viscosity |
| double | tau_Maxwell_relax =0 |
| double | exp_tau =0 |
| double | Min_node_pair_length =1000 |
| double | Max_node_pair_length =0 |
| double | Average_node_pair_length =0 |
| double | Min_abp_pair_length =1000 |
| double | Max_abp_pair_length =0 |
| double | Average_abp_pair_length =0 |
| double | Min_MT_pair_length =1000 |
| double | Max_MT_pair_length =0 |
| double | Average_MT_pair_length =0 |
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| void Actin::assign_parameters | ( | void | ) |
| void Actin::check | ( | void | ) |
| void Actin::check_2 | ( | void | ) |
| void Actin::check_3 | ( | void | ) |
| void Actin::consistancy_check | ( | void | ) |
| void Actin::Elastic_Force_Calculator | ( | void | ) |
| void Actin::export_for_resume | ( | int | MD_step | ) |
| void Actin::export_for_resume | ( | int | MD_step, |
| MyAtomInfo | atoms[], | ||
| int | atom_count | ||
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Return contractile constant force.
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Return hill coefficient.
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Return contractile stiffness_1.
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Return contractile stiffness_2.
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Return abp type.
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Return the id(int) of the nodes in the bonds.
The id of each node in the bond list is stored in the first (0) and the second (1) id slot.
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Return the abp r0 factor for rest length of bond.
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Return contractile r_max.
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Return contractile r_min.
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Return input abp spring model, used to setup the openmm system for the bonds.
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Return abp spring stiffness coefficient.
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Return the actin r0 factor for rest length of bond.
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Return the average distance of the nodes as calculated from the mesh.
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Return the average distance of the nodes as calculated from the mesh.
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Return contractile constant force.
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Return hill coefficient.
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Return contractile stiffness_1.
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Return contractile stiffness_2.
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Return contractile type.
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Return contractile r_max.
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Return contractile r_min.
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Return external force model.
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Return kelvin damping coefficient.
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return the label(pdb) used to write to the trajectory files.
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Return the node mass.
At the current stage of this code all membrane nodes have the same mass.
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Return the id(int) of the nodes in the bonds.
The id of each node in the bond list is stored in the first (0) and the second (1) id slot.
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Returns the x (0), y (1), and z (2) velocities of the node index (number).
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Return the number of bonds between membrane nodes.
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Return the number of bonds between membrane nodes.
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Return input spring model, used to setup the openmm system for the bonds.
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Return spring stiffness coefficient.
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| void Actin::import_config | ( | vector< string > | configlines | ) |
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Construct a vector that lists all the neighbours of each node and their respective index in the 'Node_Bond_list'.
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Assigns the label(pdb) used to write to the trajectory files.
It is also used to identify the class object throught the programme
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| void Actin::set_state | ( | MyAtomInfo | all_atoms[], |
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Set the current state (OpenMM) of the class.
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This function shifts the whole actin.
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| vector<vector<vector<int> > > Actin::Actin_Membrane_shared_Node_list |
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| vector<string> Actin::insertOrder |
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This list is used to store all the neighbours of nodes: Example: If node i has 4 neighbours: m, n, o, p Then we find these neighbours in the 'Node_neighbour_list' as follows: Node_neighbour_list [ i ][0] = m Node_neighbour_list [ i ][1] = n Node_neighbour_list [ i ][2] = o Node_neighbour_list [ i ][3] = p.
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This list is used to cross reference the neighbouring nodes to their respective index in the 'Node_neighbour_list'.
Example: Suppose node i has 4 neighbours: m, n, o, p Then we find these neighbours in the 'Node_neighbour_list' as follows: Node_neighbour_list [ i ][0] = m Node_neighbour_list [ i ][1] = n Node_neighbour_list [ i ][2] = o Node_neighbour_list [ i ][3] = p
Then the i'th index of the 'Node_neighbour_list_respective_bond_index' will also contain 4 elements: Node_neighbour_list_respective_bond_index [ i ][0] = index_1 Node_neighbour_list_respective_bond_index [ i ][1] = index_2 Node_neighbour_list_respective_bond_index [ i ][2] = index_3 Node_neighbour_list_respective_bond_index [ i ][3] = index_4
The index_::s will point to the index in the 'Node_Bond_list' that has stored the respective nodes as pairs: Node_Bond_list [ index_1 ][ 0 ] and Node_Bond_list [ index_1 ][ 1 ] = i, m Node_Bond_list [ index_2 ][ 0 ] and Node_Bond_list [ index_2 ][ 1 ] = i, n Node_Bond_list [ index_3 ][ 0 ] and Node_Bond_list [ index_3 ][ 1 ] = i, o Node_Bond_list [ index_4 ][ 0 ] and Node_Bond_list [ index_4 ][ 1 ] = i, p
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| vector<int> Actin::Num_of_Actin_Membrane_shared_Nodes |
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| std::map<string, vector<string> > Actin::Params |
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| vector<string> Actin::values |