utils_ecm.f90 File Reference

Functions/Subroutines
subroutine	read_sites (pos_site, qt, list_param_ecm)
	Read test_charges (*.tcha)
subroutine	write_sites (qe, list_param_ecm, opt_error)
	Write test_charges.
subroutine	read_matrix (list_param_ecm, a, qt, q0, norm_grid)
	Read matrix.
subroutine	write_matrix (list_param_ecm, a, qt, q0, qe, norm_grid, error)
	Write matrix.
subroutine	compute_echarge_at_level (iomit, nsite, eigenvectors, a0, qn, b, ban, bt, norm_grid, epssol, qt, disp1)
	Compute the effective charge at a given iteration.

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

---

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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Regroup utilities functions for ecm tools

Function/Subroutine Documentation

compute_echarge_at_level()

subroutine compute_echarge_at_level	(	integer(kind=8), intent(in)	iomit,
		integer(kind=8), intent(in)	nsite,
		real ( kind=8 ), dimension (:,:), intent(in)	eigenvectors,
		real ( kind=8 ), dimension (:,:), intent(in)	a0,
		real ( kind=8 ), dimension (:), intent(out)	qn,
		real ( kind=8 ), dimension (:), intent(in)	b,
		real ( kind=8 ), dimension (:), intent(in)	ban,
		real ( kind=8 ), dimension (:), intent(in)	bt,
		real ( kind=8 ), intent(in)	norm_grid,
		real ( kind=8 ), intent(in)	epssol,
		real ( kind=8 ), dimension (:), intent(in)	qt,
		real ( kind=8 ), intent(out)	disp1
	)

Compute the effective charge at a given iteration.

disp1 only used for checking reg_charge, not in reg_level

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read_matrix()

subroutine read_matrix	(	type ( param_ecm ), intent(out)	list_param_ecm,
		real ( kind=8 ), dimension ( :,: ), allocatable	a,
		real ( kind=8 ), dimension ( : ), allocatable	qt,
		real ( kind=8 ), dimension ( : ), allocatable	q0,
		real ( kind=8 ), intent(out)	norm_grid
	)

Read matrix.

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read_sites()

subroutine read_sites	(	real ( kind=8 ), dimension ( :,: ), allocatable	pos_site,
		real ( kind=8 ), dimension ( : ), allocatable	qt,
		type ( param_ecm )	list_param_ecm
	)

Read test_charges (*.tcha)

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write_matrix()

subroutine write_matrix	(	type ( param_ecm ), intent(in)	list_param_ecm,
		real ( kind=8 ), dimension ( :,: ), intent(in)	a,
		real ( kind=8 ), dimension ( : ), intent(in)	qt,
		real ( kind=8 ), dimension ( : ), intent(in)	q0,
		real ( kind=8 ), dimension ( : ), intent(in)	qe,
		real ( kind=8 ), intent(in)	norm_grid,
		real ( kind=8 ), intent(in)	error
	)

Write matrix.

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write_sites()

subroutine write_sites	(	real ( kind=8 ), dimension (:)	qe,
		type ( param_ecm )	list_param_ecm,
		real ( kind=8 ), optional	opt_error
	)

Write test_charges.

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