Public Member Functions | |
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) |
Compute full analytic expression To see later if it can be common to sda and sdamm. not far. More... | |
subroutine | pair_force_partial_analytic_sdamm (prot1, prot2, pos_relat, type_p1, type_p2, dist, ff2, ff1, tt2, tt1) |
Only partial analytic, loop over all atoms in this case. Analytic DH is set to zero if inside the grid. More... | |
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) |
Compute Full DH interactions. . More... | |
subroutine | pair_energy_partial_analytic_sdamm (prot1, prot2, pos_relat, type_p1, type_p2, dist, energy1, energy2) |
Only partial analytic, loop over all atoms in this case. Analytic has been set to zero if inside the grid. More... | |
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::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::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 | ||
) |
Compute Full DH interactions.
.
Compute p2 solute in DH "grid" of p1
prot1,prot2 | : olute 1 and 2, instance of protein |
type_p1,type_p2 | : integer to get the type of solute |
dist | : distance between the solutes |
energy1,energy2 | : return the energy of solute 1 and 2 |
Directly in kT
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 ) | dist, | ||
real ( kind=8 ), intent(out) | energy1, | ||
real ( kind=8 ), intent(out) | energy2 | ||
) |
Only partial analytic, loop over all atoms in this case.
Analytic has been set to zero if inside the grid.
prot1,prot2 | : olute 1 and 2, instance of protein |
pos_relat | : relative position |
type_p1,type_p2 | : integer to get the type of solute |
dist | : distance between the solutes |
energy1,energy2 | : return the energy of solute 1 and 2 |
Directly in kT
Directly to kT
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 | ||
) |
Compute full analytic expression
To see later if it can be common to sda and sdamm. not far.
prot1,prot2 | : instance of protein |
pos_relat | : position relative |
type_p1,type_p2 | : integer for the solute type |
dist | : distance between the 2 solutes |
ff2,ff1 | : return force on solute 2 and 1, should be exactly the same with full analytic |
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 | ||
) |
Only partial analytic, loop over all atoms in this case.
Analytic DH is set to zero if inside the grid.
prot1,prot2 | : solute 1 and 2, instance of protein |
pos_relat | : relative position |
type_p1,type_p2 | : integer to get the type of solute |
dist | : distance between the solutes |
ff2,ff1,tt2,tt1 | : return the torque and force for the 2 solutes |
Convert to kT/A