convert lists with global values from fixes to use automatic numbering

This commit is contained in:
Axel Kohlmeyer
2024-08-13 20:59:57 -04:00
parent 4d1632b9f7
commit 5a55ca39bc
12 changed files with 78 additions and 78 deletions

View File

@ -165,8 +165,8 @@ This fix computes a global vector of length 2, which can be accessed
by various :doc:`output commands <Howto_output>`. The vector values are
the following global cumulative quantities:
* 1 = swap attempts
* 2 = swap accepts
#. swap attempts
#. swap accepts
The vector values calculated by this fix are "intensive".

View File

@ -376,10 +376,10 @@ can only be accessed on timesteps that are multiples of :math:`N_\text{freq}`
since that is when a histogram is generated. The global vector has four
values:
* 1 = total counts in the histogram
* 2 = values that were not histogrammed (see *beyond* keyword)
* 3 = min value of all input values, including ones not histogrammed
* 4 = max value of all input values, including ones not histogrammed
#. total counts in the histogram
#. values that were not histogrammed (see *beyond* keyword)
#. min value of all input values, including ones not histogrammed
#. max value of all input values, including ones not histogrammed
The global array has :math:`N_\text{bins}` rows and three columns. The
first column has the bin coordinate, the second column has the count of

View File

@ -393,9 +393,9 @@ after the most recent re-balance and a global vector of length 3 with
additional information about the most recent re-balancing. The three
values in the vector are as follows:
* 1 = max # of particles per processor
* 2 = total # iterations performed in last re-balance
* 3 = imbalance factor right before the last re-balance was performed
#. max # of particles per processor
#. total # iterations performed in last re-balance
#. imbalance factor right before the last re-balance was performed
As explained above, the imbalance factor is the ratio of the maximum
number of particles (or total weight) on any processor to the average

View File

@ -238,14 +238,14 @@ This fix computes a global vector of length 8, which can be accessed by
various output commands. The vector values are the following global
quantities:
* 1 = cumulative MC attempts
* 2 = cumulative MC successes
* 3 = current # of neutral acid atoms
* 4 = current # of -1 charged acid atoms
* 5 = current # of neutral base atoms
* 6 = current # of +1 charged base atoms
* 7 = current # of free cations
* 8 = current # of free anions
#. cumulative MC attempts
#. cumulative MC successes
#. current # of neutral acid atoms
#. current # of -1 charged acid atoms
#. current # of neutral base atoms
#. current # of +1 charged base atoms
#. current # of free cations
#. current # of free anions
Restrictions

View File

@ -413,14 +413,14 @@ This fix computes a global vector of length 8, which can be accessed
by various :doc:`output commands <Howto_output>`. The vector values are
the following global cumulative quantities:
* 1 = translation attempts
* 2 = translation successes
* 3 = insertion attempts
* 4 = insertion successes
* 5 = deletion attempts
* 6 = deletion successes
* 7 = rotation attempts
* 8 = rotation successes
#. translation attempts
#. translation successes
#. insertion attempts
#. insertion successes
#. deletion attempts
#. deletion successes
#. rotation attempts
#. rotation successes
The vector values calculated by this fix are "intensive".

View File

@ -215,20 +215,20 @@ which can be accessed by various :doc:`output commands
(energy units) applied on the current timestep. The vector stores the
following quantities:
* 1 = boost factor on this step (unitless)
* 2 = max strain :math:`E_{ij}` of any bond on this step (absolute value, unitless)
* 3 = ID of first atom in the max-strain bond
* 4 = ID of second atom in the max-strain bond
* 5 = average # of bonds/atom on this step
#. boost factor on this step (unitless)
#. max strain :math:`E_{ij}` of any bond on this step (absolute value, unitless)
#. ID of first atom in the max-strain bond
#. ID of second atom in the max-strain bond
#. average # of bonds/atom on this step
* 6 = fraction of timesteps where the biased bond has bias = 0.0 during this run
* 7 = fraction of timesteps where the biased bond has negative strain during this run
* 8 = max drift distance of any atom during this run (distance units)
* 9 = max bond length during this run (distance units)
#. fraction of timesteps where the biased bond has bias = 0.0 during this run
#. fraction of timesteps where the biased bond has negative strain during this run
#. max drift distance of any atom during this run (distance units)
#. max bond length during this run (distance units)
* 10 = cumulative hyper time since fix was defined (time units)
* 11 = cumulative count of event timesteps since fix was defined
* 12 = cumulative count of atoms in events since fix was defined
#. cumulative hyper time since fix was defined (time units)
#. cumulative count of event timesteps since fix was defined
#. cumulative count of atoms in events since fix was defined
The first 5 quantities are for the current timestep. Quantities 6-9
are for the current hyper run. They are reset each time a new hyper

View File

@ -382,41 +382,41 @@ which can be accessed by various :doc:`output commands
(energy units) applied on the current timestep, summed over all biased
bonds. The vector stores the following quantities:
* 1 = average boost for all bonds on this step (unitless)
* 2 = # of biased bonds on this step
* 3 = max strain :math:`E_{ij}` of any bond on this step (absolute value, unitless)
* 4 = value of :math:`V^{max}` on this step (energy units)
* 5 = average bias coeff for all bonds on this step (unitless)
* 6 = min bias coeff for all bonds on this step (unitless)
* 7 = max bias coeff for all bonds on this step (unitless)
* 8 = average # of bonds/atom on this step
* 9 = average neighbor bonds/bond on this step within *Dcut*
#. average boost for all bonds on this step (unitless)
#. # of biased bonds on this step
#. max strain :math:`E_{ij}` of any bond on this step (absolute value, unitless)
#. value of :math:`V^{max}` on this step (energy units)
#. average bias coeff for all bonds on this step (unitless)
#. min bias coeff for all bonds on this step (unitless)
#. max bias coeff for all bonds on this step (unitless)
#. average # of bonds/atom on this step
#. average neighbor bonds/bond on this step within *Dcut*
* 10 = average boost for all bonds during this run (unitless)
* 11 = average # of biased bonds/step during this run
* 12 = fraction of biased bonds with no bias during this run
* 13 = fraction of biased bonds with negative strain during this run
* 14 = max bond length during this run (distance units)
* 15 = average bias coeff for all bonds during this run (unitless)
* 16 = min bias coeff for any bond during this run (unitless)
* 17 = max bias coeff for any bond during this run (unitless)
#. average boost for all bonds during this run (unitless)
#. average # of biased bonds/step during this run
#. fraction of biased bonds with no bias during this run
#. fraction of biased bonds with negative strain during this run
#. max bond length during this run (distance units)
#. average bias coeff for all bonds during this run (unitless)
#. min bias coeff for any bond during this run (unitless)
#. max bias coeff for any bond during this run (unitless)
* 18 = max drift distance of any bond atom during this run (distance units)
* 19 = max distance from proc subbox of any ghost atom with maxstrain < qfactor during this run (distance units)
* 20 = max distance outside my box of any ghost atom with any maxstrain during this run (distance units)
* 21 = count of ghost atoms that could not be found on reneighbor steps during this run
* 22 = count of bias overlaps (< Dcut) found during this run
#. max drift distance of any bond atom during this run (distance units)
#. max distance from proc subbox of any ghost atom with maxstrain < qfactor during this run (distance units)
#. max distance outside my box of any ghost atom with any maxstrain during this run (distance units)
#. count of ghost atoms that could not be found on reneighbor steps during this run
#. count of bias overlaps (< *Dcut*) found during this run
* 23 = cumulative hyper time since fix created (time units)
* 24 = cumulative count of event timesteps since fix created
* 25 = cumulative count of atoms in events since fix created
* 26 = cumulative # of new bonds formed since fix created
#. cumulative hyper time since fix created (time units)
#. cumulative count of event timesteps since fix created
#. cumulative count of atoms in events since fix created
#. cumulative # of new bonds formed since fix created
27 = average boost for biased bonds on this step (unitless)
28 = # of bonds with absolute strain >= q on this step
#. average boost for biased bonds on this step (unitless)
#. # of bonds with absolute strain >= q on this step
The first quantities 1-9 are for the current timestep. Quantities
10-22 are for the current hyper run. They are reset each time a new
Quantities 1-9 are for the current timestep. Quantities 10-22
are for the current hyper run. They are reset each time a new
hyper run is performed. Quantities 23-26 are cumulative across
multiple runs (since the point in the input script the fix was
defined).

View File

@ -146,8 +146,8 @@ This fix computes a global vector of length 2, which can be accessed
by various :doc:`output commands <Howto_output>`. The vector values are
the following global cumulative quantities:
* 1 = swap attempts
* 2 = swap accepts
#. swap attempts
#. swap accepts
The vector values calculated by this fix are "intensive".

View File

@ -194,8 +194,8 @@ The values in the global vector are "intensive".
The 2 values in the global vector are as follows:
* 1 = total number of molecules
* 2 = total number of distinct species
#. total number of molecules
#. total number of distinct species
The per-atom vector stores the molecule ID for each atom as identified
by the fix. If an atom is not in a molecule, its ID will be 0.

View File

@ -246,9 +246,9 @@ The scalar is the total potential energy for *all* the restraints as
discussed above. The vector values are the sum of contributions to the
following individual categories:
* 1 = bond energy
* 2 = angle energy
* 3 = dihedral energy
#. bond energy
#. angle energy
#. dihedral energy
The scalar and vector values calculated by this fix are "extensive".

View File

@ -145,7 +145,7 @@ components of the vector represent the following quantities:
* 3 = Current global concentration `c_1` (= number of atoms of type 1 / total number of atoms)
* 4 = Current global concentration `c_2` (= number of atoms of type 2 / total number of atoms)
* ...
* N+2: Current global concentration `c_N` (= number of atoms of type *N* / total number of atoms)
* N+2 = Current global concentration `c_N` (= number of atoms of type *N* / total number of atoms)
The vector values calculated by this fix are "intensive".

View File

@ -178,9 +178,9 @@ This fix computes a global vector of length 3, which can be accessed by
various :doc:`output commands <Howto_output>`. The vector values are
the following global cumulative quantities:
* 1 = average excess chemical potential on each timestep
* 2 = average difference in potential energy on each timestep
* 3 = volume of the insertion region
#. average excess chemical potential on each timestep
#. average difference in potential energy on each timestep
#. volume of the insertion region
The vector values calculated by this fix are "intensive".