24 #ifndef VDW_SOLVER_H_INCLUDED 25 #define VDW_SOLVER_H_INCLUDED 34 #define VDW_TYPE_UNDEFINED 0 35 #define VDW_TYPE_STERIC 1 36 #define VDW_TYPE_LJSTERIC 2 97 vector3 (&force_pair_matrix)[num_tri_gauss_quad_points][num_tri_gauss_quad_points],
98 vector3 (&p)[num_tri_gauss_quad_points],
vector3 (&q)[num_tri_gauss_quad_points],
102 vector3 (&force_pair_matrix)[num_tri_gauss_quad_points][num_tri_gauss_quad_points],
103 vector3 (&p)[num_tri_gauss_quad_points],
vector3 (&q)[num_tri_gauss_quad_points],
bool do_steric_interaction(Face *f1, Face *f2, scalar *blob_corr)
Definition: VdW_solver.cpp:451
int total_num_surface_faces
Definition: VdW_solver.h:58
static const int adjacent_cell_lookup_table[27][3]
Definition: VdW_solver.h:76
scalar steric_factor
Proportionality factor to the Steric repulsion.
Definition: VdW_solver.h:73
virtual void do_interaction(Face *f1, Face *f2, scalar *blob_corr)
Definition: VdW_solver.cpp:325
int ix
Definition: VdW_solver.h:70
Definition: VdW_solver.h:79
scalar ** fieldenergy
Definition: VdW_solver.h:64
void reset_fieldenergy()
Definition: VdW_solver.cpp:157
int solve_sticky_wall(scalar h)
Definition: VdW_solver.cpp:214
scalar distance2(vector3 &p, vector3 &q)
Definition: VdW_solver.cpp:536
void calc_ljinterpolated_factors(scalar &mag_r, int index_k, int index_l, scalar &vdw_eps, scalar &vdw_r_eqi, scalar &force_mag, scalar &e)
Definition: VdW_solver.cpp:634
vector3 box_size
Definition: VdW_solver.h:61
LJ_matrix * lj_matrix
Definition: VdW_solver.h:62
int vdw_type
Definition: VdW_solver.h:120
void calc_lj_force_pair_matrix(vector3(&force_pair_matrix)[num_tri_gauss_quad_points][num_tri_gauss_quad_points], vector3(&p)[num_tri_gauss_quad_points], vector3(&q)[num_tri_gauss_quad_points], scalar &vdw_r_eq, scalar &vdw_eps, scalar &energy)
Definition: VdW_solver.cpp:579
scalar dot_with_normal(vector3 *p, vector3 *q, vector3 *n)
Definition: VdW_solver.cpp:545
~VdW_solver()
Definition: VdW_solver.cpp:109
void calc_ljinterpolated_force_pair_matrix(vector3(&force_pair_matrix)[num_tri_gauss_quad_points][num_tri_gauss_quad_points], vector3(&p)[num_tri_gauss_quad_points], vector3(&q)[num_tri_gauss_quad_points], scalar &vdw_r_eq, scalar &vdw_eps, scalar &energy)
Definition: VdW_solver.cpp:646
int init(NearestNeighbourLinkedListCube *surface_face_lookup, vector3 *box_size, LJ_matrix *lj_matrix, scalar &vdw_steric_factor, int num_blobs, int inc_self_vdw, string vdw_type_string, scalar &vdw_steric_dr, int calc_kinetics, bool working_w_static_blobs)
Definition: VdW_solver.cpp:124
int iy
Definition: VdW_solver.h:70
scalar get_field_energy(int i, int j)
Definition: VdW_solver.cpp:557
Definition: VdW_solver.h:69
int inc_self_vdw
whether to include interactions between faces within the same blob, or not.
Definition: VdW_solver.h:66
bool consider_interaction(Face *f1, int l_index_i, int motion_state_i, LinkedListNode< Face > *l_j, scalar *blob_corr)
Definition: VdW_solver.cpp:331
int solve(scalar *blob_corr)
Definition: VdW_solver.cpp:166
scalar minimum_image(scalar delta, scalar size)
Definition: VdW_solver.cpp:549
void do_sticky_xz_interaction(Face *f, bool bottom_wall, scalar dim_y)
Definition: VdW_solver.cpp:389
int calc_kinetics
Definition: VdW_solver.h:67
scalar steric_dr
Constant to calculate the numerical derivative.
Definition: VdW_solver.h:74
Definition: VdW_solver.h:39
void calc_lj_factors(scalar &mag_r, int index_k, int index_l, scalar &vdw_eps, scalar &vdw_r_eq_6, scalar &force_mag, scalar &e)
Definition: VdW_solver.cpp:615
static const int num_tri_gauss_quad_points
Definition: VdW_solver.h:78
scalar W
Definition: VdW_solver.h:80
static const tri_gauss_point gauss_points[]
Definition: VdW_solver.h:84
int iz
Definition: VdW_solver.h:70
void do_lj_interaction(Face *f1, Face *f2, scalar *blob_corr)
Definition: VdW_solver.cpp:235
bool working_w_static_blobs
Definition: VdW_solver.h:68
Definition: NearestNeighbourLinkedListCube.h:34
NearestNeighbourLinkedListCube * surface_face_lookup
Definition: VdW_solver.h:59
VdW_solver()
Definition: VdW_solver.cpp:98
Definition: mat_vec_types.h:90
scalar dot(vector3 *p, vector3 *q)
Definition: VdW_solver.cpp:541
Definition: LJ_matrix.h:46
double scalar
Definition: mat_vec_types.h:36
int num_blobs
Definition: VdW_solver.h:65