SDA (SDA flex)  7.2
Simulation of Diffusional Association
Public Attributes | List of all members
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 More...
 
integer type_reaction
 define the type of calculation to perform, refer to assoc_rate, docking, elec_transfer or off_rc More...
 
logical ind_pairs
 set to true if we want a check of independent pairs, done if dind > 0 More...
 
type(association_rate), pointer p_assoc_rate
 pointer to a association_rate More...
 
real(kind=4), dimension(:,:), allocatable pos_atom1
 position of the atom involved in reaction criteria More...
 
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. More...
 
real(kind=4), dimension(:), allocatable dist_rc
 Store the distance and the square distance associated to each reaction criteria. More...
 
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. More...
 
integer, dimension(:), allocatable atom_nb2
 
integer nspec
 number of specific, anti-specific, non specific and total number of reaction criteria More...
 
integer naspec
 
integer nnonspec
 
integer ntotal
 
integer nnons_min
 input parameter, equivalent to previous nnnons and ncec More...
 
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


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