SDA (SDA flex)  7.2
Simulation of Diffusional Association
Data Types | Modules | Functions/Subroutines
mod_onecomplexe.f90 File Reference

Data Types

type  mod_onecomplexe::one_complexe
 Objects stored in the list ( for complexes ) or in the array ( for trajectory ) More...


module  mod_onecomplexe
 Module to define one_complexe Theses objects are stored in record.


subroutine, public mod_onecomplexe::new_onecomplexe (this, nb_int, nb_real, nb_other_real, opt_ibox)
 Allocate an instance of one_complexe
Need only size of variable fields, optional ibox for sdamm. More...
subroutine mod_onecomplexe::delete_onecomplexe (this)
 Delete onecomplexe. More...
subroutine mod_onecomplexe::set_onecomplexe (this, position, box, orient_x, orient_y, array_int_compl, array_real_compl, other_real, size_other_real, bit_integer, bit_energy, opt_sum, nb_to_sum)
 Set values of an one_complexe instance. More...
subroutine mod_onecomplexe::return_compatible_array (this, array_int, array_real, other_real, size_other_real, bit_integer, bit_energy, opt_sum, nb_to_sum)
 Return arrays of data of fixed size. More...
subroutine mod_onecomplexe::return_array_int (this, array_int, bit_integer)
 Same as return compatible array, only for int_ocompl. More...
subroutine mod_onecomplexe::return_array_real (this, array_real, bit_energy, opt_sum, nb_to_sum)
 Same as return_compatible_array, only for real_ocompl. More...
subroutine mod_onecomplexe::update_statistics (this, previous, opt_other_real)
 Update statistics for complexes : occurency, average and std deviation. More...
subroutine mod_onecomplexe::print_onecomplexe (this)
 Test function, convenient for debug. More...
subroutine mod_onecomplexe::make_ascii_string (this, string, format_str)
 Make string, send back a string, only for ascii. More...
subroutine mod_onecomplexe::read_ascii_string (this, string, format_str)
 reading file is done by record or derived, same logic than for writting for binary should change, for both reading and writting.... More...
subroutine mod_onecomplexe::read_binary_string (this, io_file, box_info, io_err)
 For reading binary. More...
subroutine mod_onecomplexe::write_binary_string (this, io_file, io_err)
 For writing binary. More...

Detailed Description

{version 7.2.3 (2019)}

Copyright (c) 2009, 2010, 2015, 2016, 2019 Heidelberg Institute of Theoretical Studies (HITS, Schloss-Wolfsbrunnenweg 35 69118 Heidelberg, Germany

Please send your contact address to get information on updates and new features to "". Questions will be answered as soon as possible.

References: see also

Brownian dynamics simulation of protein-protein diffusional encounter. (1998) Methods, 14, 329-341.

SDA 7: A modular and parallel implementation of the simulation of diffusional association software. Journal of computational chemistry 36.21 (2015): 1631-1645.

Authors: M.Martinez, N.J.Bruce, J.Romanowska, D.B.Kokh, P.Mereghetti, X. Yu, M. Ozboyaci, M. Reinhardt, P. Friedrich, R.R.Gabdoulline, S.Richter and R.C.Wade

Define a single "line" for complexes or trajectory file