mod_reactioncriteria::react_criter Type Reference

react_criter deals mainly with the reaction criteria positions and distances More...

Collaboration diagram for mod_reactioncriteria::react_criter:

Public Attributes
real(kind=4)	dind
	parameter for distance independence
integer	type_reaction
	define the type of calculation to perform, refer to assoc_rate, docking, elec_transfer or off_rc
logical	ind_pairs
	set to true if we want a check of independent pairs, done if dind > 0
type(association_rate), pointer	p_assoc_rate
	pointer to a association_rate
real(kind=4), dimension(:,:), allocatable	pos_atom1
	position of the atom involved in reaction criteria
real(kind=4), dimension(:,:), allocatable	pos_atom2
integer(kind=1), dimension(:,:), allocatable	dependent_pairs
	Deal with independent pairs If dind > 0, keep in memory the dependent pairs Apply only to non specifi pairs.
real(kind=4), dimension(:), allocatable	dist_rc
	Store the distance and the square distance associated to each reaction criteria.
real(kind=4), dimension(:), allocatable	dist_rc2
integer, dimension(:), allocatable	atom_nb1
	Store the pdb atom number ( read in read_rxna ) Apply only for flexible solutes, because the position may vary between the conformations.
integer, dimension(:), allocatable	atom_nb2
integer	nspec
	number of specific, anti-specific, non specific and total number of reaction criteria
integer	naspec
integer	nnonspec
integer	ntotal
integer	nnons_min
	input parameter, equivalent to previous nnnons and ncec
integer	nwrec
integer	sdamd

Detailed Description

react_criter deals mainly with the reaction criteria positions and distances

It owns a association_rate object which will more specifically store statistics
and compute association rates, electron_transfert and first passage time

Member Data Documentation

atom_nb1

integer, dimension(:), allocatable mod_reactioncriteria::react_criter::atom_nb1

Store the pdb atom number ( read in read_rxna )
Apply only for flexible solutes, because the position may vary between the conformations.

atom_nb2

integer, dimension(:), allocatable mod_reactioncriteria::react_criter::atom_nb2

dependent_pairs

integer ( kind=1 ), dimension(:,:), allocatable mod_reactioncriteria::react_criter::dependent_pairs

Deal with independent pairs If dind > 0, keep in memory the dependent pairs
Apply only to non specifi pairs.

dind

real (kind=4) mod_reactioncriteria::react_criter::dind

parameter for distance independence

dist_rc

real (kind=4), dimension(:), allocatable mod_reactioncriteria::react_criter::dist_rc

Store the distance and the square distance associated to each reaction criteria.

dist_rc2

real (kind=4), dimension(:), allocatable mod_reactioncriteria::react_criter::dist_rc2

ind_pairs

logical mod_reactioncriteria::react_criter::ind_pairs

set to true if we want a check of independent pairs, done if dind > 0

naspec

integer mod_reactioncriteria::react_criter::naspec

nnons_min

integer mod_reactioncriteria::react_criter::nnons_min

input parameter, equivalent to previous nnnons and ncec

for docking, minimum number of nonspecif constrained to satisfy to record a complex for assoc_rate (and icmx>0) miminum number of constrained (all nonspecific in assoc_rate) which satisfy a distance less than the one precised by nwrec

nnonspec

integer mod_reactioncriteria::react_criter::nnonspec

nspec

integer mod_reactioncriteria::react_criter::nspec

number of specific, anti-specific, non specific and total number of reaction criteria

ntotal

integer mod_reactioncriteria::react_criter::ntotal

nwrec

integer mod_reactioncriteria::react_criter::nwrec

p_assoc_rate

type ( association_rate ), pointer mod_reactioncriteria::react_criter::p_assoc_rate

pointer to a association_rate

pos_atom1

real (kind=4), dimension(:,:), allocatable mod_reactioncriteria::react_criter::pos_atom1

position of the atom involved in reaction criteria

pos_atom2

real (kind=4), dimension(:,:), allocatable mod_reactioncriteria::react_criter::pos_atom2

sdamd

integer mod_reactioncriteria::react_criter::sdamd

type_reaction

integer mod_reactioncriteria::react_criter::type_reaction

define the type of calculation to perform, refer to assoc_rate, docking, elec_transfer or off_rc

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The documentation for this type was generated from the following file:

• mod_ReactionCriteria.f90