mod_histogram Module Reference

Module to define a histogram to store binned data. More...

Data Types
type	type_int_hist
	Data type for storing binned data (eg. Radial distribution functions) More...
type	type_real_hist
	Data type for real array of normalised binned data. More...
interface	new_histogram
	Interface for creating new histogram instance that contains either integer counts, or normalised real data. More...
interface	delete_histogram
	Interface for deleting histogram. More...

Functions/Subroutines
subroutine	new_int_histogram (this, length, unit_width, opt_initial_value)
	Create a new histogram instance. More...
subroutine	new_real_histogram (this, length, unit_width, opt_initial_value)
	Create a new real histogram instance for storing normalised data. More...
subroutine	delete_int_histogram (this)
	Delete a histogram and release memory. More...
subroutine	delete_real_histogram (this)
	Delete a normalised histogram and release memory. More...

Detailed Description

Module to define a histogram to store binned data.

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

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Author

Neil Bruce

Used to store radial distribution functions, but may be of use elsewhere

Function/Subroutine Documentation

delete_int_histogram()

subroutine mod_histogram::delete_int_histogram

(

type(type_int_hist), intent(inout)

this

)

Delete a histogram and release memory.

Parameters

this	: instance of type_data_hist

delete_real_histogram()

subroutine mod_histogram::delete_real_histogram

(

type(type_real_hist), intent(inout)

this

)

Delete a normalised histogram and release memory.

Parameters

this	: instance of type_data_hist

new_int_histogram()

subroutine mod_histogram::new_int_histogram	(	type(type_int_hist), intent(inout)	this,
		integer, intent(in)	length,
		real(kind=8), intent(in)	unit_width,
		real(kind=8), intent(in), optional	opt_initial_value
	)

Create a new histogram instance.

Parameters

this	: histogram instance to be created
length	: number of elements in histogram array
unit_width	: unit value of one bin width
opt_initial_value	: unit value of beginning of first bin (zero if not set)

new_real_histogram()

subroutine mod_histogram::new_real_histogram	(	type(type_real_hist), intent(inout)	this,
		integer, intent(in)	length,
		real(kind=8), intent(in)	unit_width,
		real(kind=8), intent(in), optional	opt_initial_value
	)

Create a new real histogram instance for storing normalised data.

Parameters

this	: histogram instance to be created
length	: number of elements in histogram array
unit_width	: unit value of one bin width
opt_initial_value	: unit value of first bin (start from zero if not set)