Syntax:
compute ID gas/reaction/grid group-ID mix-ID mode value1 value2 ...
all = single count of all reactions in each grid cell
values = none
every = count of each defined reaction in each grid cell
values = none
select = count of selected reactions in each grid cell
values = one or more numeric indices from 1 to M where M = # of defined reactions
Examples:
compute 1 gas/reaction/grid all all all compute 2 gas/reaction/grid subset mymixture all compute 4 gas/reaction/grid all all every compute 4 gas/reaction/grid all all select 5 7 14
Description:
Count the number of gas-phase reactions bewteen pairs of particles which occur in each grid cell during the current timestep. Only gas collisions which result in chemical reactions are counted by this command, as defined by the react command and the list of reactions it reads from a file. See the related compute gas/collision/grid command to count collisions which do not induce reactions.
Only reactions within grid cells in the grid group specified by group-ID and pairs of reactant particles with both species in the mixture specified by mix-ID are included. See the group grid command for info on how grid cells can be assigned to grid groups.
The results of this compute can be used by different commands in different ways. The values for a single timestep can be output by the dump grid command or used as inputs to the compute reduce command. The values can also be time averaged by the fix ave/grid command.
The mode argument determines how the reactions in each grid cell are counted.
If mode is specified as all then a single count of all reactions is produced for each grid cell. The compute calculates this count as a per-grid vector.
If mode is specified as every then an individual count for each reaction is produced for each grid cell. The number of possible reactions M are those listed in the file read by the react commmand. The compute calculates these counts as a per-grid array, even if M = 1.
If mode is specified as select then a count for each reaction in the specified list of numeric indices is produced for each grid cell. Each index must be a number from 1 to M, where M is the number of reactions listed in the file read by the react commmand. The compute calculates these counts as a per-grid array, even if only a single index is specified.
Output info:
If no numeric keywords are used, then this compute calculates a per-grid vector with the count of all reactions for each grid cell.
If one or more numeric keywords are used, then this compute calculates a per-grid array. The first column wlll be the count of all reactions. The remaining columns (one per numeric keyword) will be the counts of only the specific reactions listed.
The vector or array can be accessed by any command that uses per-grid values from a compute as input. See Section 6.4 for an overview of SPARTA output options.
Restrictions: none
Related commands:
compute gas/collision/grid, compute gas/reaction/tally, dump grid
Default: none