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compute isurf/grid command


compute ID isurf/grid group-ID mix-ID value1 value2 ... 


compute 1 isurf/grid all all n press eng
compute mine isurf/grid sphere species press shx shy shz 

These commands will dump time averages for each species and each grid cell to a dump file every 1000 steps:

compute 1 isurfgrid all species n press shx shy shz
fix 1 ave/grid all 10 100 1000 c_1[*]
dump 1 grid all 1000 tmp.grid id f_1[*] 

These commands will time-average the force surface elements in each grid cell, then sum them across grid cells to compute drag (fx) and lift (fy) on the set of implicit surfs:

compute 1 isurf/grid all all fx fy
fix 1 ave/grid all 10 100 1000 c_1[*]
compute 2 reduce sum f_1[1] f_1[2]
stats 1000
stats_style step cpu np c_2[1] c_2[2] 


Define a computation that calculates one or more values for each grid cell in a grid cell group, based on the particles that collide with the implicit surfaces in that grid cell. The values are summed for each group of species in the specified mixture. See the mixture command for how a set of species can be partitioned into groups. Only grid cells in the grid group specified by group-ID are included in the calculations. See the group grid command for info on how grid cells can be assigned to grid groups.

Implicit surface elements are triangles for 3d simulations and line segments for 2d simulations. Unlike explicit surface elements, each triangle or line segment is wholly contained within a single grid cell. See the read_isurf command for details.

This command can only be used for simulations with implicit surface elements. See the similar compute surf command for use with simulations with explicit surface elements.

Note that when a particle collides with a surface element, it can bounce off (possibly as a different species), be captured by the surface (vanish), or a 2nd particle can also be emitted. The formulas below account for all the possible outcomes. For example, the kinetic energy flux ke onto a suface element for a single collision includes a positive contribution from the incoming particle and negative contributions from 0, 1, or 2 outgoing particles. The exception is the n and nwt values which simply tally counts of particles colliding with the surface element.

Also note that all values for a collision are tallied based on the species group of the incident particle. Quantities associated with outgoing particles are part of the same tally, even if they are in different species 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.

The values over many sampling timesteps can be averaged by the fix ave/grid command. It does its averaging as if the particles striking the surface elements within the grid cell at each sampling timestep were combined together into one large set to compute the formulas below. The answer is then divided by the number of sampling timesteps if it is not otherwise normalized by the number of particles. Note that in general this is a different normalization than taking the values produced by the formulas below for a single timestep, summing them over the sampling timesteps, and then dividing by the number of sampling steps. However for the current values listed below, the two normalization methods are the same.

NOTE: If particle weighting is enabled via the global weight command, then all of the values below are scaled by the weight assigned to the grid cell in which the particle collision with the surface element occurs. The only exception is the the n value, which is NOT scaled by the weight; it is a simple count of particle collisions with surface elements in the grid cell.

The meaning of all the value keywords and the formulas for calculating these quantities is exactly the same as described by the compute surf command.

The only difference is that the quantities are calculated on a per grid cell basis, summing over all the surface elements in that grid cell.

Output info:

This compute calculates a per-grid array, with the number of columns equal to the number of values times the number of groups. The ordering of columns is first by values, then by groups. I.e. if the n and u values were specified as keywords, then the first two columns would be n and u for the first group, the 3rd and 4th columns would be n and u for the second group, etc.

Grid cells not in the specified group-ID will output zeroes for all their values.

The 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.

The per-grid array values will be in the units appropriate to the individual values as described above. N is unitless. Press, px, py, pz, shx, shy, shz are in in pressure units. Ke, erot, evib, and etot are in energy/area-time units for 3d simulations and energy/length-time units for 2d simulations.

Restrictions: none

Related commands:

fix ave/grid, dump grid, compute surf

Default: none