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... | |
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
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
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
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.
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)
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.
subroutine write_sites | ( | real ( kind=8 ), dimension (:) | qE, |
type ( param_ecm ) | list_param_ecm, | ||
real ( kind=8 ), optional | opt_error | ||
) |
Write test_charges.