SDA (SDA flex)  7.2
Simulation of Diffusional Association
Functions/Subroutines
utils_ecm.f90 File Reference

Functions/Subroutines

subroutine read_sites (pos_site, qT, list_param_ecm)
 Read test_charges (*.tcha) More...
 
subroutine write_sites (qE, list_param_ecm, opt_error)
 Write test_charges. More...
 
subroutine read_matrix (list_param_ecm, a, qT, q0, norm_grid)
 Read matrix. More...
 
subroutine write_matrix (list_param_ecm, a, qT, q0, qE, norm_grid, error)
 Write matrix. More...
 
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. 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


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


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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