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subroutine | change_conformation (prot, tab_prot, geom, param_force_energy, param_metal, type_calc, dummy_array, hit, accepted, nb_overlap_flex, ptrf_energy) |
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subroutine | check_reaction_pair (prot1, prot2, rcriteria, visited_windows, escape, sum_time, first_time, time, dtnow, close) |
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subroutine | init_time (param_timestep, geom, dist, rhit, dm30, dtnow, hit) |
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subroutine | change_conformation (prot, tab_prot, geom, param_force_energy, param_metal, type_calc, dummy_array, hit, accepted, nb_overlap_flex, ptrf_energy) |
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subroutine | check_reaction_pair (prot1, prot2, rcriteria, visited_windows, escape, sum_time, first_time, time, dtnow, close) |
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subroutine | make_bd_move_2prot (prot1, prot2, geom, force, torque, torque1, dtnow, dist, rhit, hit, accept, escape, total_overlap) |
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subroutine | init_time (param_timestep, geom, dist, rhit, dm30, dtnow, hit) |
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subroutine | change_conformation (prot, tab_prot, geom, param_force_energy, param_metal, type_calc, dummy_array, hit, accepted, nb_overlap_flex, ptrf_energy) |
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subroutine | make_bd_move_sdamm (tab_prot, geom, nb_prot, force, torque, dt) |
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subroutine | compute_rdf (resid_time, tab_protein, geom) |
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subroutine | check_reaction_pair_sdamm (tab_protein, set1, set2, rcriteria, geom, sum_time, dtnow, array_close, nclose, close) |
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subroutine | convert_to_record_format (array_energy, array_energy_1d, max_bit_energy) |
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type(array_protein_type), target | tab_protein |
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type(react_criter) | rcriteria |
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type(record) | o_complexes |
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type(record) | trajectories |
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type(record), pointer | p_restart |
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type(geometry) | geom |
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type(residence_time) | resid_time |
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type(type_calculation) | type_calc |
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type(parameter_timestep) | param_timestep |
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type(probe_type) | param_probe |
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type(type_force_energy) | param_force_energy |
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type(parameter_analytic) | param_analytic |
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type(parameter_metaldesolv) | param_metaldesolv |
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real(kind=8) | timemax |
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real(kind=4) | rboost |
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integer | nrun |
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integer | nmax_overlap |
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type(mytimer) | timer_force |
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type(mytimer) | timer_energy |
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type(mytimer) | timer_reactpair |
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type(mytimer) | timer_exchk |
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type(mytimer) | timer_bd |
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type(mytimer) | timer_complexes |
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type(mytimer) | timer_flex |
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type(mytimer) | timer_update_rate |
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type(protein), pointer | protein1 |
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type(protein), pointer | protein2 |
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integer | max_energy_terms |
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real(kind=8), dimension(:,:),
pointer | array_energy |
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real(kind=8) | total_energy |
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integer | size_array_energy |
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real(kind=8), dimension(:,:),
pointer | array_energy_1d |
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logical | correct_format_energy |
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real(kind=8), dimension(3) | f |
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real(kind=8), dimension(3) | t |
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real(kind=8), dimension(3) | t1 |
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real(kind=8), dimension(:,:),
pointer | local_escape |
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integer, dimension(:), pointer | local_visited_windows |
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real(kind=4), dimension(:,:),
pointer | local_sumtime |
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real(kind=4), dimension(:,:),
pointer | local_fpt |
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integer, dimension(:), allocatable | steps_record |
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real(kind=8) | dm |
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real(kind=8) | dm30 |
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real(kind=8) | time |
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real(kind=8) | time_all |
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real(kind=8) | time_per_run |
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real(kind=8) | timehit |
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real(kind=8) | dtnow |
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real(kind=4) | cut2 |
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real(kind=4) | dist |
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real(kind=4) | rhit |
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integer | current_run |
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integer | run_done |
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integer | nstep_all |
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integer | current_step |
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integer | current_conf |
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integer | total_overlap |
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integer | nboost_all |
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integer | total_overlap_flex |
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integer | k |
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integer | nb_overlap |
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integer | ierr |
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integer | current_occur |
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integer | n_repeat_occur |
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integer | total_occur |
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type(one_complexe), pointer | p_tmp_onecomplexe |
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logical | overlap |
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logical | bool_escape |
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logical | print_step |
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logical | clos1 |
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logical | hit |
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logical | accept |
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logical | iflex |
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logical | accepted_new_conf |
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character *32 | steps_str |
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real(kind=8), dimension(:), pointer | dummy_array |
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integer | status |
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integer | io_err |
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type(array_protein_type), target | tab_protein_unique |
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type(record), target | o_complexes |
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type(record), target | trajectories |
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type(type_option_omp) | option_omp |
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type(array_protein_type), pointer | ptab_protein |
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type(record), pointer | p_local_complexe |
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integer, dimension(:), allocatable | global_steps_record |
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integer | total_test_change_conformation |
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integer | total_accepted_new_conf |
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type(array_protein_type) | tab_protein |
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type(mytimer) | timer_record |
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type(mytimer) | timer_rdf |
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integer | nb_protein |
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integer | i |
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integer | j |
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integer | n_rdfs |
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real(kind=8), dimension(:,:),
pointer | array_energy_sdamm |
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real(kind=8), dimension(:,:),
allocatable | force |
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real(kind=8), dimension(:,:),
allocatable | torque |
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real(kind=4) | half_box |
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real(kind=8) | dt |
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logical | print_step_traj |
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logical | print_step_compl |
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integer | nb_overlap_flex |
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integer | nb_prot1 |
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integer | nb_prot2 |
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real(kind=8), dimension(:,:),
pointer | array_energy_sda2prot |
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real(kind=8), dimension(:,:),
pointer | array_energy_sda2prot_1d |
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real(kind=8), dimension(3) | pos_relat |
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integer | size_array_energy_sda2prot |
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integer | size_array_energy_sda2prot_1d |
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type(array_protein_type) | dummy_array_protein |
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real(kind=8), dimension(3, 3) | mrot |
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