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

Read all parameters of one specific GROUP from the sda input file. More...

Functions/Subroutines

subroutine read_group (p_list, keyword, io_unit, been_read)
 Separate cases for reading each GROUP. More...
 
subroutine extract_key (key, string)
 Extract the keyword from a line. More...
 
subroutine read_single_parameter (key, string, inp_p_list, param_probe, been_read)
 Read a single parameter. More...
 
subroutine read_float (buffer, fvalue)
 
subroutine read_double (buffer, dvalue)
 
subroutine read_int (buffer, ivalue)
 
subroutine read_char (buffer, cvalue)
 Read character value in inputfile.
 
subroutine read_logical (buffer, lvalue)
 
subroutine read_array_char (buffer, cvalue)
 Read a variable number of strings.
used only by lennard-jones at hte moment, could extend to box... More...
 
subroutine count_fields (buffer, counter)
 

Detailed Description

Read all parameters of one specific GROUP from the sda input 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

Copyright (c) 2000, 2003 European Molecular Biology Laboratory Meyerhofstr. 1, Postfach 10.2209 D-69012, 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/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 extract_key ( character( 25 ), intent(out)  key,
character( 200 ), intent(in)  string 
)

Extract the keyword from a line.

Split every line X = Y
Xould extend to X = Y1 Y2 Y3

Parameters
string: the full line
key: retrun the extracted keyword

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subroutine read_array_char ( character( 200 )  buffer,
character, dimension(*), allocatable  cvalue 
)

Read a variable number of strings.
used only by lennard-jones at hte moment, could extend to box...

old bug : crash with portland compiler pgfortran corrected, interface was missing "allocatable"

subroutine read_group ( type ( param_list )  p_list,
character ( 128 )  keyword,
integer  io_unit,
logical  been_read 
)

Separate cases for reading each GROUP.

Parameters
p_list: instance of param_list
keyword: value of the GROUP
io_unit: file descriptor of the input file
been_read: used to detect misspelling

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subroutine read_single_parameter ( character( 25 ), intent(in)  key,
character( 200 ), intent(in)  string,
type ( param_list )  inp_p_list,
type ( probe_type )  param_probe,
logical  been_read 
)

Read a single parameter.

Group in one function the reading of a single parameter, not in a group
do not actually read anything, just assign the correct value

Parameters
key: keyword of the parameter
string: full line
inp_p_list: instance of param_list
param_probe: instance of probe_type
been_read: used for detecting misspelling

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