SDA  7.1
Simulation of Diffusional Association
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change_conformation Interface Reference

called if flexible More...

Collaboration diagram for change_conformation:

Public Member Functions

subroutine change_conformation (prot, tab_prot, geom, param_force_energy, param_metal, type_calc, dummy_array, hit, accepted, nb_overlap_flex, ptrf_energy)
 
subroutine check_reaction_pair (prot1, prot2, rcriteria, visited_windows, escape, sum_time, first_time, time, dtnow, close)
 
subroutine init_time (param_timestep, geom, dist, rhit, dm30, dtnow, hit)
 
subroutine change_conformation (prot, tab_prot, geom, param_force_energy, param_metal, type_calc, dummy_array, hit, accepted, nb_overlap_flex, ptrf_energy)
 
subroutine check_reaction_pair (prot1, prot2, rcriteria, visited_windows, escape, sum_time, first_time, time, dtnow, close)
 
subroutine make_bd_move_2prot (prot1, prot2, geom, force, torque, torque1, dtnow, dist, rhit, hit, accept, escape, total_overlap)
 
subroutine init_time (param_timestep, geom, dist, rhit, dm30, dtnow, hit)
 
subroutine change_conformation (prot, tab_prot, geom, param_force_energy, param_metal, type_calc, dummy_array, hit, accepted, nb_overlap_flex, ptrf_energy)
 
subroutine make_bd_move_sdamm (tab_prot, geom, nb_prot, force, torque, dt)
 
subroutine compute_rdf (resid_time, tab_protein, geom)
 
subroutine check_reaction_pair_sdamm (tab_protein, set1, set2, rcriteria, geom, sum_time, dtnow, array_close, nclose, close)
 
subroutine convert_to_record_format (array_energy, array_energy_1d, max_bit_energy)
 

Public Attributes

type(array_protein_type), target tab_protein
 
type(react_criter) rcriteria
 
type(record) o_complexes
 
type(record) trajectories
 
type(record), pointer p_restart
 
type(geometry) geom
 
type(residence_time) resid_time
 
type(type_calculation) type_calc
 
type(parameter_timestep) param_timestep
 
type(probe_type) param_probe
 
type(type_force_energy) param_force_energy
 
type(parameter_analytic) param_analytic
 
type(parameter_metaldesolv) param_metaldesolv
 
real(kind=8) timemax
 
real(kind=4) rboost
 
integer nrun
 
integer nmax_overlap
 
type(mytimer) timer_force
 
type(mytimer) timer_energy
 
type(mytimer) timer_reactpair
 
type(mytimer) timer_exchk
 
type(mytimer) timer_bd
 
type(mytimer) timer_complexes
 
type(mytimer) timer_flex
 
type(mytimer) timer_update_rate
 
type(protein), pointer protein1
 
type(protein), pointer protein2
 
integer max_energy_terms
 
real(kind=8), dimension(:,:),
pointer 
array_energy
 
real(kind=8) total_energy
 
integer size_array_energy
 
real(kind=8), dimension(:,:),
pointer 
array_energy_1d
 
logical correct_format_energy
 
real(kind=8), dimension(3) f
 
real(kind=8), dimension(3) t
 
real(kind=8), dimension(3) t1
 
real(kind=8), dimension(:,:),
pointer 
local_escape
 
integer, dimension(:), pointer local_visited_windows
 
real(kind=4), dimension(:,:),
pointer 
local_sumtime
 
real(kind=4), dimension(:,:),
pointer 
local_fpt
 
integer, dimension(:), allocatable steps_record
 
real(kind=8) dm
 
real(kind=8) dm30
 
real(kind=8) time
 
real(kind=8) time_all
 
real(kind=8) time_per_run
 
real(kind=8) timehit
 
real(kind=8) dtnow
 
real(kind=4) cut2
 
real(kind=4) dist
 
real(kind=4) rhit
 
integer current_run
 
integer run_done
 
integer nstep_all
 
integer current_step
 
integer current_conf
 
integer total_overlap
 
integer nboost_all
 
integer total_overlap_flex
 
integer k
 
integer nb_overlap
 
integer ierr
 
integer current_occur
 
integer n_repeat_occur
 
integer total_occur
 
type(one_complexe), pointer p_tmp_onecomplexe
 
logical overlap
 
logical bool_escape
 
logical print_step
 
logical clos1
 
logical hit
 
logical accept
 
logical iflex
 
logical accepted_new_conf
 
character *32 steps_str
 
real(kind=8), dimension(:), pointer dummy_array
 
integer status
 
integer io_err
 
type(array_protein_type), target tab_protein_unique
 
type(record), target o_complexes
 
type(record), target trajectories
 
type(type_option_omp) option_omp
 
type(array_protein_type), pointer ptab_protein
 
type(record), pointer p_local_complexe
 
integer, dimension(:), allocatable global_steps_record
 
integer total_test_change_conformation
 
integer total_accepted_new_conf
 
type(array_protein_type) tab_protein
 
type(mytimer) timer_record
 
type(mytimer) timer_rdf
 
integer nb_protein
 
integer i
 
integer j
 
integer n_rdfs
 
real(kind=8), dimension(:,:),
pointer 
array_energy_sdamm
 
real(kind=8), dimension(:,:),
allocatable 
force
 
real(kind=8), dimension(:,:),
allocatable 
torque
 
real(kind=4) half_box
 
real(kind=8) dt
 
logical print_step_traj
 
logical print_step_compl
 
integer nb_overlap_flex
 
integer nb_prot1
 
integer nb_prot2
 
real(kind=8), dimension(:,:),
pointer 
array_energy_sda2prot
 
real(kind=8), dimension(:,:),
pointer 
array_energy_sda2prot_1d
 
real(kind=8), dimension(3) pos_relat
 
integer size_array_energy_sda2prot
 
integer size_array_energy_sda2prot_1d
 
type(array_protein_type) dummy_array_protein
 
real(kind=8), dimension(3, 3) mrot
 

Detailed Description

called if flexible


The documentation for this interface was generated from the following files: