Functions/Subroutines | |
subroutine | force_analytic_dh_sdamm (tab_prot, geom, nb_prot, param_force_energy, all_force, all_torque) |
Compute force with analytic function. More... | |
subroutine | pair_force_full_analytic_sdamm (prot1, prot2, pos_relat, type_p1, type_p2, dist, ff2, ff1) |
subroutine | pair_force_partial_analytic_sdamm (prot1, prot2, pos_relat, type_p1, type_p2, dist, ff2, ff1, tt2, tt1) |
subroutine | energy_analytic_dh_sdamm (tab_prot, geom, nb_prot, param_force_energy, array_energy) |
Compute energy for sdamm calculation. . More... | |
subroutine | pair_energy_full_analytic_sdamm (prot1, prot2, type_p1, type_p2, dist, energy1, energy2) |
subroutine | pair_energy_partial_analytic_sdamm (prot1, prot2, pos_relat, type_p1, type_p2, dist, energy1, energy2) |
subroutine | force_analytic_dh_imgchg_sdamm (tab_protein, param_force_energy, all_force, all_torque) |
subroutine | force_full_analytic_dh_imgchg_sdamm (prot2, type_p2, image_dist, ff_analytic) |
subroutine | force_partial_analytic_dh_imgchg_sdamm (prot2, type_p2, image_dist, ff_partial, tt_partial) |
subroutine | energy_analytic_dh_imgchg_sdamm (tab_protein, param_force_energy, array_energy) |
subroutine | energy_full_analytic_dh_imgchg_sdamm (prot2, type_p2, image_dist, energy2_analytic) |
subroutine | energy_partial_analytic_dh_imgchg_sdamm (prot2, type_p2, image_dist, energy2_partial) |
subroutine | force_analytic_hom_charged_surf_sdamm (tab_protein, geom, nb_prot, param_force_energy, all_force, all_torque) |
subroutine | force_full_analytic_hom_charged_surf_sdamm (prot1, prot2, type_p1, type_p2, dist, ff_analytic) |
subroutine | force_partial_analytic_hom_charged_surf_sdamm (prot1, prot2, type_p1, type_p2, dist, ff_partial, tt_partial) |
subroutine | energy_analytic_hom_charged_surf_sdamm (tab_protein, param_force_energy, array_energy) |
subroutine | energy_full_analytic_hom_charged_surf_sdamm (prot1, prot2, type_p2, dist, en_analytic) |
subroutine | energy_partial_analytic_hom_charged_surf_sdamm (prot1, prot2, type_p2, dist, en_partial) |
subroutine mod_compute_analytic_sdamm::energy_analytic_dh_imgchg_sdamm | ( | type (array_protein_type), intent(in), target | tab_protein, |
type (type_force_energy), intent(in) | param_force_energy, | ||
real (kind=8 ), dimension(:,:), intent(inout) | array_energy | ||
) |
subroutine mod_compute_analytic_sdamm::energy_analytic_dh_sdamm | ( | type ( array_protein_type ), intent(in), target | tab_prot, |
type ( geometry ), intent(in) | geom, | ||
integer, intent(in) | nb_prot, | ||
type ( type_force_energy ), intent(in) | param_force_energy, | ||
real ( kind=8 ), dimension ( :,: ) | array_energy | ||
) |
Compute energy for sdamm calculation.
.
tab_prot | : instance of array_protein_type |
geom | : instance of geometry |
nb_prot | : total number of solutes |
param_force_energy | : instance of type_force_energy |
array_energy | : return updated array_energy |
subroutine mod_compute_analytic_sdamm::energy_analytic_hom_charged_surf_sdamm | ( | type(array_protein_type), intent(in), target | tab_protein, |
type(type_force_energy), intent(in) | param_force_energy, | ||
real(kind=8), dimension (:,:), intent(inout) | array_energy | ||
) |
subroutine mod_compute_analytic_sdamm::energy_full_analytic_dh_imgchg_sdamm | ( | type(protein), intent(in) | prot2, |
integer | type_p2, | ||
real(kind=8), intent(in) | image_dist, | ||
real(kind=8), intent(out) | energy2_analytic | ||
) |
subroutine mod_compute_analytic_sdamm::energy_full_analytic_hom_charged_surf_sdamm | ( | type(protein), intent(in) | prot1, |
type(protein), intent(in) | prot2, | ||
integer, intent(in) | type_p2, | ||
real(kind=4), intent(in) | dist, | ||
real(kind=8), intent(out) | en_analytic | ||
) |
subroutine mod_compute_analytic_sdamm::energy_partial_analytic_dh_imgchg_sdamm | ( | type ( protein ), intent(in) | prot2, |
integer | type_p2, | ||
real( kind=8 ), intent(in) | image_dist, | ||
real ( kind=8 ), intent(out) | energy2_partial | ||
) |
subroutine mod_compute_analytic_sdamm::energy_partial_analytic_hom_charged_surf_sdamm | ( | type(protein), intent(in) | prot1, |
type(protein), intent(in) | prot2, | ||
integer, intent(in) | type_p2, | ||
real(kind=4), intent(in) | dist, | ||
real(kind=8), intent(out) | en_partial | ||
) |
subroutine mod_compute_analytic_sdamm::force_analytic_dh_imgchg_sdamm | ( | type(array_protein_type), intent(in), target | tab_protein, |
type(type_force_energy), intent(in) | param_force_energy, | ||
real(kind=8), dimension (:,:), intent(inout) | all_force, | ||
real(kind=8), dimension (:,:), intent(inout) | all_torque | ||
) |
subroutine mod_compute_analytic_sdamm::force_analytic_dh_sdamm | ( | type ( array_protein_type ), intent(in), target | tab_prot, |
type ( geometry ), intent(in) | geom, | ||
integer, intent(in) | nb_prot, | ||
type ( type_force_energy ), intent(in) | param_force_energy, | ||
real ( kind=8 ), dimension ( :,: ) | all_force, | ||
real ( kind=8 ), dimension ( :,: ) | all_torque | ||
) |
Compute force with analytic function.
tab_prot | : instance of array_protein_type |
geom | : instance of geometry |
nb_prot | : total number of solutes |
param_force_energy | : instance of type_force_energy |
all_force,all_torque | : return all forces and torques |
subroutine mod_compute_analytic_sdamm::force_analytic_hom_charged_surf_sdamm | ( | type ( array_protein_type ), intent(in), target | tab_protein, |
type ( geometry ), intent(in) | geom, | ||
integer, intent(in) | nb_prot, | ||
type ( type_force_energy ), intent(in) | param_force_energy, | ||
real ( kind=8 ), dimension ( :,: ) | all_force, | ||
real ( kind=8 ), dimension ( :,: ) | all_torque | ||
) |
subroutine mod_compute_analytic_sdamm::force_full_analytic_dh_imgchg_sdamm | ( | type ( protein ), intent(in) | prot2, |
integer, intent(in) | type_p2, | ||
real( kind=8 ), intent(in) | image_dist, | ||
real ( kind=8 ), dimension ( 3 ), intent(out) | ff_analytic | ||
) |
Convert to kT/A
subroutine mod_compute_analytic_sdamm::force_full_analytic_hom_charged_surf_sdamm | ( | type ( protein ), intent(in) | prot1, |
type ( protein ), intent(in) | prot2, | ||
integer | type_p1, | ||
integer | type_p2, | ||
real( kind=8 ), intent(in) | dist, | ||
real ( kind=8 ), dimension ( 3 ), intent(out) | ff_analytic | ||
) |
Convert to kT/A
subroutine mod_compute_analytic_sdamm::force_partial_analytic_dh_imgchg_sdamm | ( | type ( protein ), intent(in) | prot2, |
integer, intent(in) | type_p2, | ||
real ( kind=8 ), intent(in) | image_dist, | ||
real ( kind=8 ), dimension ( 3 ), intent(out) | ff_partial, | ||
real ( kind=8 ), dimension ( 3 ), intent(out) | tt_partial | ||
) |
Convert to kT/A
subroutine mod_compute_analytic_sdamm::force_partial_analytic_hom_charged_surf_sdamm | ( | type ( protein ), intent(in) | prot1, |
type ( protein ), intent(in) | prot2, | ||
integer | type_p1, | ||
integer | type_p2, | ||
real ( kind=8 ) | dist, | ||
real ( kind=8 ), dimension ( 3 ), intent(out) | ff_partial, | ||
real ( kind=8 ), dimension ( 3 ), intent(out) | tt_partial | ||
) |
Convert to kT/A
subroutine mod_compute_analytic_sdamm::pair_energy_full_analytic_sdamm | ( | type ( protein ), intent(in) | prot1, |
type ( protein ), intent(in) | prot2, | ||
integer | type_p1, | ||
integer | type_p2, | ||
real( kind=4 ), intent(in) | dist, | ||
real ( kind=8 ), intent(out) | energy1, | ||
real ( kind=8 ), intent(out) | energy2 | ||
) |
subroutine mod_compute_analytic_sdamm::pair_energy_partial_analytic_sdamm | ( | type ( protein ), intent(in) | prot1, |
type ( protein ), intent(in) | prot2, | ||
real ( kind=8 ), dimension(3), intent(in) | pos_relat, | ||
integer | type_p1, | ||
integer | type_p2, | ||
real( kind=4 ), intent(in) | dist, | ||
real ( kind=8 ), intent(out) | energy1, | ||
real ( kind=8 ), intent(out) | energy2 | ||
) |
subroutine mod_compute_analytic_sdamm::pair_force_full_analytic_sdamm | ( | type ( protein ), intent(in) | prot1, |
type ( protein ), intent(in) | prot2, | ||
real ( kind=8 ), dimension ( 3 ), intent(in) | pos_relat, | ||
integer | type_p1, | ||
integer | type_p2, | ||
real( kind=4 ), intent(in) | dist, | ||
real ( kind=8 ), dimension ( 3 ), intent(out) | ff2, | ||
real ( kind=8 ), dimension ( 3 ), intent(out) | ff1 | ||
) |
Convert to kT/A
Convert to kT/A
subroutine mod_compute_analytic_sdamm::pair_force_partial_analytic_sdamm | ( | type ( protein ), intent(in) | prot1, |
type ( protein ), intent(in) | prot2, | ||
real ( kind=8 ), dimension(3), intent(in) | pos_relat, | ||
integer | type_p1, | ||
integer | type_p2, | ||
real ( kind=4 ) | dist, | ||
real ( kind=8 ), dimension ( 3 ), intent(out) | ff2, | ||
real ( kind=8 ), dimension ( 3 ), intent(out) | ff1, | ||
real ( kind=8 ), dimension ( 3 ), intent(out) | tt2, | ||
real ( kind=8 ), dimension ( 3 ), intent(out) | tt1 | ||
) |
Convert to kT/A
Convert to kT/A