mod_dqagi Module Reference

Functions/Subroutines
subroutine	dqagie (f, bound, inf, epsabs, epsrel, limit, result, abserr, neval, ier, alist, blist, rlist, elist, iord, last)
subroutine	dqagi (f, bound, inf, epsabs, epsrel, result, abserr, neval, ier, limit, lenw, last, iwork, work)
subroutine	dqk15i (f, boun, inf, a, b, result, abserr, resabs, resasc)
subroutine	xerror (xmess, nmess, nerr, level)
subroutine	dqpsrt (limit, last, maxerr, ermax, elist, iord, nrmax)
subroutine	dqelg (n, epstab, result, abserr, res3la, nres)

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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Function/Subroutine Documentation

dqagi()

subroutine mod_dqagi::dqagi	(	external	f,
		real ( kind = 8 )	bound,
		integer ( kind = 4 )	inf,
		real ( kind = 8 )	epsabs,
		real ( kind = 8 )	epsrel,
		real ( kind = 8 )	result,
		real ( kind = 8 )	abserr,
		integer ( kind = 4 )	neval,
		integer ( kind = 4 )	ier,
		integer ( kind = 4 )	limit,
		integer ( kind = 4 )	lenw,
		integer ( kind = 4 )	last,
		integer ( kind = 4 ), dimension(limit)	iwork,
		real ( kind = 8 ), dimension(lenw)	work
	)

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dqagie()

subroutine mod_dqagi::dqagie	(	external	f,
		real ( kind = 8 )	bound,
		integer ( kind = 4 )	inf,
		real ( kind = 8 )	epsabs,
		real ( kind = 8 )	epsrel,
		integer ( kind = 4 )	limit,
		real ( kind = 8 )	result,
		real ( kind = 8 )	abserr,
		integer ( kind = 4 )	neval,
		integer ( kind = 4 )	ier,
		real ( kind = 8 ), dimension(limit)	alist,
		real ( kind = 8 ), dimension(limit)	blist,
		real ( kind = 8 ), dimension(limit)	rlist,
		real ( kind = 8 ), dimension(limit)	elist,
		integer ( kind = 4 ), dimension(limit)	iord,
		integer ( kind = 4 )	last
	)

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dqelg()

subroutine mod_dqagi::dqelg	(	integer ( kind = 4 )	n,
		real ( kind = 8 ), dimension(52)	epstab,
		real ( kind = 8 )	result,
		real ( kind = 8 )	abserr,
		real ( kind = 8 ), dimension(3)	res3la,
		integer ( kind = 4 )	nres
	)

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dqk15i()

subroutine mod_dqagi::dqk15i	(	external	f,
		real ( kind = 8 )	boun,
		integer ( kind = 4 )	inf,
		real ( kind = 8 )	a,
		real ( kind = 8 )	b,
		real ( kind = 8 )	result,
		real ( kind = 8 )	abserr,
		real ( kind = 8 )	resabs,
		real ( kind = 8 )	resasc
	)

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dqpsrt()

subroutine mod_dqagi::dqpsrt	(	integer ( kind = 4 )	limit,
		integer ( kind = 4 )	last,
		integer ( kind = 4 )	maxerr,
		real ( kind = 8 )	ermax,
		real ( kind = 8 ), dimension(last)	elist,
		integer ( kind = 4 ), dimension(last)	iord,
		integer ( kind = 4 )	nrmax
	)

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xerror()

subroutine mod_dqagi::xerror	(	character ( len = * )	xmess,
		integer ( kind = 4 )	nmess,
		integer ( kind = 4 )	nerr,
		integer ( kind = 4 )	level
	)

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