utils.f90 File Reference

Functions/Subroutines
subroutine	extend_array_double (array_in, new_size)
	Extend dynamically an array of double. More...
subroutine	extend_1darray_float (array_in, new_size)
	Extend a 1 dimensional array of float. More...
subroutine	create_filename (pdb_filename, suffix, out_filename, opt_shift)
	Create a filename with a suffix ( from toto.pdb get toto.new_suffix ) More...
subroutine	create_filename_new (pdb_filename, suffix)
	Similar to create_filename. More...
subroutine	create_filename_flex (input_filename, counter)
	Similar to other, developed for flexibility. More...
subroutine	modify_fname_implicit (inp_list, counter)
	Add specific suffix for all grids. More...
subroutine	add_nbpar (input_filename, number)
	Add suffix for fparrallel runs. . 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

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

---

Utilities functions

Function/Subroutine Documentation

add_nbpar()

subroutine add_nbpar	(	character, dimension(*)	input_filename,
		integer	number
	)

Add suffix for fparrallel runs.
.

Modify the output filename, for allow different runs in the same directory ??

Parameters

input_filename	: name of input file
number	: suffix to add

Here is the caller graph for this function:

create_filename()

subroutine create_filename	(	character*128	pdb_filename,
		character, dimension(*), intent(in)	suffix,
		character*128	out_filename,
		integer, optional	opt_shift
	)

Create a filename with a suffix ( from toto.pdb get toto.new_suffix )

Name is based on pdb file for accessibility, no need of additional variable, but could be more general with input of the old suffix Add opt shift, can modify slightly the conserved part Extend to any suffix, look back from the end to the first point

Parameters

pdb_filename	: name of the file ( pdb not necessary )
suffix	: string to append
out_filename	: return new created name
opt_shift	: optionaly add a shift to the part to replace. Default 0

Here is the caller graph for this function:

create_filename_flex()

subroutine create_filename_flex	(	character, dimension(*)	input_filename,
		integer	counter
	)

Similar to other, developed for flexibility.

From toto.pdb to toto0001.pdb

Todo:

Merge this three functions.

Make temporarly diffent function, to merge wih more general, maybe not

Write output into input, may change later

Parameters

input_filename	: string to be modified
counter	: append

Here is the caller graph for this function:

create_filename_new()

subroutine create_filename_new	(	character*128	pdb_filename,
		character, dimension(*), intent(in)	suffix
	)

Similar to create_filename.

Here the entry name is modified Without shift option

Parameters

pdb_filename	: name to be modified
suffix	: string to append

Here is the caller graph for this function:

extend_1darray_float()

subroutine extend_1darray_float	(	real ( kind = 4 ), dimension ( : ), pointer	array_in,
		integer	new_size
	)

Extend a 1 dimensional array of float.

Similar to extend_array_double

Parameters

array_in	: array to extend
new_size	: size of the modified array

extend_array_double()

subroutine extend_array_double	(	real ( kind = 8 ), dimension ( :, : ), allocatable	array_in,
		integer	new_size
	)

Extend dynamically an array of double.

array_in is extended to new_size
The previous data are copied at the beginning of the new array
RFirst test with real*8, later may make an interface.

It is a test, used in case atom position here

Parameters

array_in	: array to extend
new_size	: size of the modified array

Here is the caller graph for this function:

modify_fname_implicit()

subroutine modify_fname_implicit	(	type ( param_list )	inp_list,
		integer	counter
	)

Add specific suffix for all grids.

Call create_filename_flex function for all types of grids

Parameters

inp_list	: instance of param_list
counter	: the number to append

Here is the call graph for this function:

Here is the caller graph for this function: