diff --git a/doc/src/fix_ave_grid.rst b/doc/src/fix_ave_grid.rst index c855c92256..91c3879898 100644 --- a/doc/src/fix_ave_grid.rst +++ b/doc/src/fix_ave_grid.rst @@ -290,47 +290,91 @@ Additional optional keywords also affect the operation of this fix and its outputs. Some are only applicable to per-atom mode. Some are applicable to both per-atom and per-grid mode. -The *norm* keyword is only applicable to per-atom mode. It affects -how averaging is done for the per-grid values that are output once -every *Nfreq* timesteps when *Nrepeat* samples contribute to the -output. It has 3 possible settings: *all* or *sample* or *none*. -*All* is the default. +The *norm* keyword is only applicable to per-atom mode. In per-grid +mode, all the *norm* keyword options act the same. The output grid +value is simply the sum of the grid values in each of the *Nrepeat* +samples, divided by *Nrepeat*. -In per-grid mode, all the *norm* keyword options are the same. The -output grid value is summed over the grid value in each of the -*Nrepeat* samples and then divided by *Nrepeat*. +In per-atom mode, the *norm" keywod affects how averaging is done for +the per-grid values that are output once every *Nfreq* timesteps when +*Nrepeat* samples contribute to the output. It has 3 possible +settings: *all* or *sample* or *none*. *All* is the default. -In per-atom mode, *norm all* means the output grid value is summed -over all atoms in all *Nrepeat* samples, as is the count of atoms in -each grid cell. The averaged output value for a grid cell on the -*Nfreq* timesteps is Total-sum / Total-count. In other words it is an -average over atoms across the entire *Nfreq* timescale. For the -*density/number* and *density/mass* values, the grid cell volume used -in the final normalization will be the volume at the final *Nfreq* -timestep. For the *temp* values, degrees of freedom and kinetic energy -are summed separately across the entire *Nfreq* timescale, and the -output value is calculated by dividing those two sums. +In the formulas that follow, SumI is the sum of a per-atom property +over the CountI atoms in a grid cell for a single sample I where I +varies from 1 to N, where N = Nrepeat. These formulas are applicable +for any per-atom input listed above, except *density/number*, +*density/mass*, and *temp*. Those input values are discussed below. -In per-atom mode, *norm sample* means the output grid value is summed -over atoms for each sample, as is the count, and an "average sample -value" is computed for each sample, i.e. Sample-sum / Sample-count. -The output grid value on the *Nfreq* timesteps is the average of the -*Nrepeat* "average sample values", i.e. the sum of *Nrepeat* "average -sample values" divided by *Nrepeat*\ . In other words it is an -average of an average. For the *density/number* and *density/mass* -values, the grid cell volume used in the per-sample normalization will -be the current grid cell volume at each sampling step. +In per-atom mode, for *norm all* the output grid value on the *Nfreq* +timestep is an average over atoms across the entire *Nfreq* timescale: -In per-atom mode, *norm none* performs a similar computation as *norm +Output = (Sum1 + Sum2 + ... + SumN) / (Count1 + Count2 + ... + CountN) + +In per-atom mode, for *norm sample* the output grid value on the +*Nfreq* timestep is an average of an average: + +Output = (Sum1/Count1 + Sum2/Count2 + ... + SumN/CountN) / Nrepeat + +In per-atom mode, for *norm none* the output grid value on the +*Nfreq* timestep is not normalized by the atom counts: + +Output = (Sum1 + Sum2 + ... SumN) / Nrepeat + +For all 3 *norm* settings the output count of atoms per grid cell +contributing to the grid value is the same: + +Output count = (Count1 + Count2 + ... CountN) / Nrepeat + +This count is the same for all per-atom input values, including +*density/number*, *density/mass*, and *temp* + + + +Special casesl + +use temp formula up above from fix ave/chunk doc page, so +can refer to cdor, adof, etc + +ALL: For the *density/number* and *density/mass* values, the grid cell +volume used in the final normalization will be the volume at the final +*Nfreq* timestep. For the *temp* values, degrees of freedom and +kinetic energy are summed separately across the entire *Nfreq* +timescale, and the output value is calculated by dividing those two +sums. + +SAMPLE: For the *density/number* and +*density/mass* values, the grid cell volume used in the per-sample +normalization will be the current grid cell volume at each sampling +step. + +For the *density/number* and *density/mass* values, the grid cell +volume used in the per-sample sum normalization will be the current +grid cell volume at each sampling step. + +doc that exception values are exempt from norm = NONORM option + + + +performs a similar computation as *norm sample*, except the individual "average sample values" are "summed sample values". A summed sample value is simply the grid value summed over atoms in the sample, without dividing by the number of atoms in the sample. The output grid value on the *Nfreq* timesteps is the average of the *Nrepeat* "summed sample values", i.e. the sum of *Nrepeat* -"summed sample values" divided by *Nrepeat*\ . For the *density/number* -and *density/mass* values, the grid cell volume used in the per-sample -sum normalization will be the current grid cell volume at each sampling -step. +"summed sample values" divided by *Nrepeat*\ . + + + +Fix ave/chunk doc page: same for count - doc this +maybe put these formulas there as well ? + + + + + + + The *ave* keyword is applied to both per-atom and per-grid mode. It determines how the per-grid values produced once every *Nfreq* steps are