test_force_energy2.f90 File Reference

Functions/Subroutines
program	test_force_energy
	unit_test for force and energy. More...
subroutine	compute_all_forces (tab_prot, param_force_energy, param_metal, dummy_array, dist, geom, store_forces, size_forces, force_fast)
	Compute forces with all possible functions. add option force_fast : if true, compute with normal and fast, even if param_force_energy % fast_computation is false default should be false to pass all the tests. More...
subroutine	compare_all_forces (store_forces, size_forces, pass_assert, max_diff_force, opt_print)
subroutine	compute_all_energies (tab_prot, param_force_energy, param_metal, array_energy, dummy_array, dist, geom, store_energies, size_energies, force_fast)
	compute energies with all the methods. Like for compute_all_forces More...
subroutine	compare_all_energies (store_energies, size_energies, pass_assert, max_diff_energy, opt_print)

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

---

for unit-test

Function/Subroutine Documentation

compare_all_energies()

subroutine compare_all_energies	(	real ( kind=8 ), dimension(:)	store_energies,
		integer, intent(in)	size_energies,
		logical	pass_assert,
		real ( kind=8 )	max_diff_energy,
		logical, optional	opt_print
	)

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compare_all_forces()

subroutine compare_all_forces	(	real ( kind=8 ), dimension(:,:,:)	store_forces,
		integer, intent(in)	size_forces,
		logical	pass_assert,
		real ( kind=8 )	max_diff_force,
		logical, optional	opt_print
	)

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compute_all_energies()

subroutine compute_all_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( :,: )	array_energy,
		real ( kind=8 ), dimension( : ), intent(in)	dummy_array,
		real ( kind=4 ), intent(in)	dist,
		type ( geometry )	geom,
		real ( kind=8 ), dimension(:), allocatable	store_energies,
		integer, intent(out)	size_energies,
		logical	force_fast
	)

compute energies with all the methods.
Like for compute_all_forces

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compute_all_forces()

subroutine compute_all_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,
		real ( kind=8), dimension(:,:,:), allocatable	store_forces,
		integer, intent(out)	size_forces,
		logical	force_fast
	)

Compute forces with all possible functions.
add option force_fast : if true, compute with normal and fast, even if param_force_energy % fast_computation is false default should be false to pass all the tests.

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test_force_energy()

program test_force_energy

unit_test for force and energy.

test_force_energy2, follow the 'normal' rules for fast version or not.
will avoid valgrind reporting error and all tests should pass.
need argument to force this option.
sdamm version of force and energies are always valid.
sda_2proteins version valid only with 2 proteins, without rep_lenjones.
energy_flex/sdamm always valid if we compute the sum of all proteins and divide by 2.
Due to the error in setting a correct orientation ( det. == 1 and all axes perpendicular ), The criteria to pass the test on forces is large 0.02, because of the torques. Could set up a different criteria for forces and torques

Use local module setup_sda to simplify the setup of the test

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