measure_time_force_energy.f90 File Reference

Functions/Subroutines
program	measure_time
	Program to evaluate the time of computation of different methods. .
subroutine	measure_time_forces (tab_prot, param_force_energy, param_metal, dummy_array, dist, geom, nb_loop, store_time_force, size_forces, force_fast)
subroutine	compare_all_time_forces (store_time_force, size_forces)
subroutine	measure_time_energies (tab_prot, param_force_energy, param_metal, dummy_array, dist, geom, nb_loop, store_time_energy, size_energies, array_energy, force_fast)
subroutine	compare_all_time_energies (store_time_energy, size_energies)

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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benchmarking function

Function/Subroutine Documentation

compare_all_time_energies()

subroutine compare_all_time_energies	(	real(kind=4), dimension(:)	store_time_energy,
		integer	size_energies
	)

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compare_all_time_forces()

subroutine compare_all_time_forces	(	real(kind=4), dimension(:)	store_time_force,
		integer	size_forces
	)

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measure_time()

program measure_time

Program to evaluate the time of computation of different methods.
.

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measure_time_energies()

subroutine measure_time_energies	(	type ( array_protein_type ), intent(in)	tab_prot,
		type ( type_force_energy ), intent(in)	param_force_energy,
		type ( parameter_metaldesolv )	param_metal,
		real ( kind=8 ), dimension( : ), intent(in)	dummy_array,
		real ( kind=4 ), intent(in)	dist,
		type ( geometry )	geom,
		integer, intent(in)	nb_loop,
		real ( kind=4), dimension(:), allocatable	store_time_energy,
		integer, intent(out)	size_energies,
		real ( kind=8 ), dimension( :,: )	array_energy,
		logical	force_fast
	)

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measure_time_forces()

subroutine measure_time_forces	(	type ( array_protein_type ), intent(in)	tab_prot,
		type ( type_force_energy ), intent(in)	param_force_energy,
		type ( parameter_metaldesolv )	param_metal,
		real ( kind=8 ), dimension( : ), intent(in)	dummy_array,
		real ( kind=4 ), intent(in)	dist,
		type ( geometry )	geom,
		integer, intent(in)	nb_loop,
		real ( kind=4), dimension(:), allocatable	store_time_force,
		integer, intent(out)	size_forces,
		logical	force_fast
	)

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