restart.f90 File Reference

Functions/Subroutines
subroutine	read_restart (p_record, tab_prot, type_calc, filename, io_restart, account_occur, opt_nb_types)
	Read all restart files and associate to p_record.
subroutine	restart_origin_conf (p_record, tab_prot)
	Case when a restart is not given, generate one from the pbd files.
subroutine	write_restart (p_record, io_restart)
	Write restart.

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

Please send your contact address to get information on updates and new features to "mcmsoft@h-its.org". Questions will be answered as soon as possible.

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

---

To read and write restart file

Function/Subroutine Documentation

read_restart()

subroutine read_restart	(	type ( record ), pointer	p_record,
		type ( array_protein_type ), target	tab_prot,
		type ( type_calculation )	type_calc,
		character (128)	filename,
		integer	io_restart,
		logical	account_occur,
		integer, intent(in), optional	opt_nb_types
	)

Read all restart files and associate to p_record.

Read all restart files for all type of calculations ( complexes or trajectories )
In ascii or binary format

Parameters

p_record	: pointer ( of type record ) to which associate the restart
tab_prot	: instance of protein
type_calc	: instance of type_calculation
filename	: name of the restart file
io_restart	: file descriptor of the file
account_occur	: if occurence must be taken into account ( used by sda_koff )
opt_nb_types	: optional indicates the number of different types of solutes

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restart_origin_conf()

subroutine restart_origin_conf	(	type ( record ), pointer	p_record,
		type ( array_protein_type ), target	tab_prot
	)

Case when a restart is not given, generate one from the pbd files.

Used only by sda_koff and sda_energy at the moment

Parameters

p_record	: pointer ( of type record ) to which associate the restart
tab_prot	: instance of protein

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write_restart()

subroutine write_restart	(	type ( record )	p_record,
		integer	io_restart
	)

Write restart.

Final step for sdamm

Parameters

p_record	: pointer on the record to write into file
io_restart	: file descriptor of the output file

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