SDA  7.1
Simulation of Diffusional Association
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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 More...
 
integer nwrec
 

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

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


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