read_group_file.f90 File Reference

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. More...
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

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

---

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

Function/Subroutine Documentation

count_fields()

subroutine count_fields	(	character( 200 ), intent(in)	buffer,
		integer, intent(out)	counter
	)

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extract_key()

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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read_array_char()

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"

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read_char()

subroutine read_char	(	character( 200 )	buffer,
		character( 128 )	cvalue
	)

Read character value in inputfile.

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read_double()

subroutine read_double	(	character( 200 )	buffer,
		real*8	dvalue
	)

read_float()

subroutine read_float	(	character( 200 )	buffer,
		real ( kind = 4 )	fvalue
	)

read_group()

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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read_int()

subroutine read_int	(	character( 200 )	buffer,
		integer	ivalue
	)

read_logical()

subroutine read_logical	(	character( 200 )	buffer,
		logical	lvalue
	)

read_single_parameter()

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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