linear_solver_ecm.f90 File Reference

Functions/Subroutines
subroutine	lsolve (a, nsite, q_tmp)
	lsolve, AX = B
subroutine	dgesl (a, lda, n, ipvt, b, job)
subroutine	dgeco (a, lda, n, ipvt, rcond, z)
subroutine	dgefa (a, lda, n, ipvt, info)
double precision function	dasum (n, dx, incx)
	dasum
subroutine	daxpy (n, da, dx, incx, dy, incy)
double precision function	ddot (n, dx, incx, dy, incy)
subroutine	dscal (n, da, dx, incx)
	dscal
integer(kind=8) function	idamax (n, dx, incx)
	idamax

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

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linear algebra libray used for ECM calculations

Function/Subroutine Documentation

dasum()

double precision function dasum	(	integer (kind=8)	n,
		double precision, dimension(*)	dx,
		integer (kind=8)	incx
	)

dasum

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daxpy()

subroutine daxpy	(	integer (kind=8)	n,
		double precision	da,
		double precision, dimension(*)	dx,
		integer (kind=8)	incx,
		double precision, dimension(*)	dy,
		integer (kind=8)	incy
	)

ddot()

double precision function ddot	(	integer (kind=8)	n,
		double precision, dimension(*)	dx,
		integer (kind=8)	incx,
		double precision, dimension(*)	dy,
		integer (kind=8)	incy
	)

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dgeco()

subroutine dgeco	(	real ( kind = 8 ), dimension(lda,n)	a,
		integer ( kind = 8 )	lda,
		integer ( kind = 8 )	n,
		integer ( kind = 8 ), dimension(n)	ipvt,
		real ( kind = 8 )	rcond,
		real ( kind = 8 ), dimension(n)	z
	)

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dgefa()

subroutine dgefa	(	real ( kind = 8 ), dimension(lda,n)	a,
		integer ( kind = 8 )	lda,
		integer ( kind = 8 )	n,
		integer ( kind = 8 ), dimension(n)	ipvt,
		integer ( kind = 8 )	info
	)

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dgesl()

subroutine dgesl	(	real ( kind = 8 ), dimension(lda,n)	a,
		integer ( kind = 8 )	lda,
		integer ( kind = 8 )	n,
		integer ( kind = 8 ), dimension(n)	ipvt,
		real ( kind = 8 ), dimension(n)	b,
		integer ( kind = 8 )	job
	)

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dscal()

subroutine dscal	(	integer (kind=8)	n,
		double precision	da,
		double precision, dimension(*)	dx,
		integer (kind=8)	incx
	)

dscal

idamax()

integer (kind=8) function idamax	(	integer (kind=8)	n,
		double precision, dimension(*)	dx,
		integer (kind=8)	incx
	)

idamax

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lsolve()

subroutine lsolve	(	real ( kind=8 ), dimension ( nsite, nsite )	a,
		integer( kind=8), intent(in)	nsite,
		real ( kind=8 ), dimension ( nsite ), intent(out)	q_tmp
	)

lsolve, AX = B

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