SDA  7.1
Simulation of Diffusional Association
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Functions/Subroutines
restart.f90 File Reference

To read and write restart file. More...

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. More...
 
subroutine restart_origin_conf (p_record, tab_prot)
 Case when a restart is not given, generate one from the pbd files. More...
 
subroutine write_restart (p_record, io_restart)
 Write restart. More...
 

Detailed Description

To read and write restart file.

Version
{version 7.1 (2015)}

Copyright (c) 2009, 2010, 2015 Heidelberg Institute of Theoretical Studies (HITS, www.h-its.org) formerly EML Research gGmbH (EML-R ) Schloss-Wolfsbrunnenweg 35 69118 Heidelberg, Germany

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References (see also http://mcm.h-its.org/sda7/doc/doc_sda7/references.html):

Brownian dynamics simulation of protein-protein diffusional encounter.

(1998) Methods, 14, 329-341.

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


Function/Subroutine Documentation

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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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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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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