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...

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

Functions/Subroutines
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

{version 7.2.3 (2019)}

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

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References: see also http://mcm.h-its.org/sda7/do:c/doc_sda7/references.html:

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

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Define a single "line" for complexes or trajectory file