setup_sda Module Reference

Module to simulate the setup of a sda run. More...

Data Types
interface	read_input_file

Functions/Subroutines
subroutine	setup_main
subroutine	clean_main

Variables
type(array_protein_type)	tab_protein_unique
type(react_criter)	rcriteria
type(residence_time)	resid_time
type(geometry)	geom
type(record)	o_complexes
type(record)	trajectories
type(record), pointer	p_restart
type(type_calculation)	type_calc
type(parameter_timestep)	param_timestep
type(probe_type)	param_probe
type(type_force_energy)	param_force_energy
type(parameter_analytic)	param_analytic
type(parameter_metaldesolv)	param_metaldesolv
type(parameter_pmf)	param_pmf
type(type_option_omp)	option_omp
real(kind=8)	timemax
real(kind=4)	rboost
integer	nrun
integer	nmax_overlap
logical	account_occurency

Detailed Description

Module to simulate the setup of a sda run.

All variable accessible by a test program In fact really good idea !! even for the normal program all setup, global variables and clean up, can be used by test programs

Should be used in main program ??

used by test_module test_newflex

Function/Subroutine Documentation

clean_main()

subroutine setup_sda::clean_main

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setup_main()

subroutine setup_sda::setup_main

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Variable Documentation

account_occurency

logical setup_sda::account_occurency

geom

type ( geometry ) setup_sda::geom

nmax_overlap

integer setup_sda::nmax_overlap

nrun

integer setup_sda::nrun

o_complexes

type ( record ) setup_sda::o_complexes

option_omp

type ( type_option_omp ) setup_sda::option_omp

p_restart

type ( record ), pointer setup_sda::p_restart

param_analytic

type ( parameter_analytic ) setup_sda::param_analytic

param_force_energy

type ( type_force_energy ) setup_sda::param_force_energy

param_metaldesolv

type ( parameter_metaldesolv ) setup_sda::param_metaldesolv

param_pmf

type ( parameter_pmf ) setup_sda::param_pmf

param_probe

type ( probe_type ) setup_sda::param_probe

param_timestep

type ( parameter_timestep ) setup_sda::param_timestep

rboost

real ( kind=4 ) setup_sda::rboost

rcriteria

type ( react_criter ) setup_sda::rcriteria

resid_time

type ( residence_time ) setup_sda::resid_time

tab_protein_unique

type ( array_protein_type ) setup_sda::tab_protein_unique

timemax

real ( kind=8 ) setup_sda::timemax

trajectories

type ( record ) setup_sda::trajectories

type_calc

type ( type_calculation ) setup_sda::type_calc