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

Functions/Subroutines

subroutine lsolve (a, nsite, q_tmp)
 lsolve, AX = B More...
 
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 More...
 
subroutine daxpy (n, da, dx, incx, dy, incy)
 
double precision function ddot (n, dx, incx, dy, incy)
 
subroutine dscal (n, da, dx, incx)
 dscal More...
 
integer(kind=8) function idamax (n, dx, incx)
 idamax 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


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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