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

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@ -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 by various :doc:`output commands <Howto_output>`. The vector values are
the following global cumulative quantities: the following global cumulative quantities:
* 1 = swap attempts #. swap attempts
* 2 = swap accepts #. swap accepts
The vector values calculated by this fix are "intensive". The vector values calculated by this fix are "intensive".

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@ -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 since that is when a histogram is generated. The global vector has four
values: values:
* 1 = total counts in the histogram #. total counts in the histogram
* 2 = values that were not histogrammed (see *beyond* keyword) #. values that were not histogrammed (see *beyond* keyword)
* 3 = min value of all input values, including ones not histogrammed #. min value of all input values, including ones not histogrammed
* 4 = max 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 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 first column has the bin coordinate, the second column has the count of

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

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@ -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 various output commands. The vector values are the following global
quantities: quantities:
* 1 = cumulative MC attempts #. cumulative MC attempts
* 2 = cumulative MC successes #. cumulative MC successes
* 3 = current # of neutral acid atoms #. current # of neutral acid atoms
* 4 = current # of -1 charged acid atoms #. current # of -1 charged acid atoms
* 5 = current # of neutral base atoms #. current # of neutral base atoms
* 6 = current # of +1 charged base atoms #. current # of +1 charged base atoms
* 7 = current # of free cations #. current # of free cations
* 8 = current # of free anions #. current # of free anions
Restrictions Restrictions

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@ -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 by various :doc:`output commands <Howto_output>`. The vector values are
the following global cumulative quantities: the following global cumulative quantities:
* 1 = translation attempts #. translation attempts
* 2 = translation successes #. translation successes
* 3 = insertion attempts #. insertion attempts
* 4 = insertion successes #. insertion successes
* 5 = deletion attempts #. deletion attempts
* 6 = deletion successes #. deletion successes
* 7 = rotation attempts #. rotation attempts
* 8 = rotation successes #. rotation successes
The vector values calculated by this fix are "intensive". The vector values calculated by this fix are "intensive".

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

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@ -382,41 +382,41 @@ which can be accessed by various :doc:`output commands
(energy units) applied on the current timestep, summed over all biased (energy units) applied on the current timestep, summed over all biased
bonds. The vector stores the following quantities: bonds. The vector stores the following quantities:
* 1 = average boost for all bonds on this step (unitless) #. average boost for all bonds on this step (unitless)
* 2 = # of biased bonds on this step #. # of biased bonds on this step
* 3 = max strain :math:`E_{ij}` of any bond on this step (absolute value, unitless) #. 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) #. value of :math:`V^{max}` on this step (energy units)
* 5 = average bias coeff for all bonds on this step (unitless) #. average bias coeff for all bonds on this step (unitless)
* 6 = min bias coeff for all bonds on this step (unitless) #. min bias coeff for all bonds on this step (unitless)
* 7 = max bias coeff for all bonds on this step (unitless) #. max bias coeff for all bonds on this step (unitless)
* 8 = average # of bonds/atom on this step #. average # of bonds/atom on this step
* 9 = average neighbor bonds/bond on this step within *Dcut* #. average neighbor bonds/bond on this step within *Dcut*
* 10 = average boost for all bonds during this run (unitless) #. average boost for all bonds during this run (unitless)
* 11 = average # of biased bonds/step during this run #. average # of biased bonds/step during this run
* 12 = fraction of biased bonds with no bias during this run #. fraction of biased bonds with no bias during this run
* 13 = fraction of biased bonds with negative strain during this run #. fraction of biased bonds with negative strain during this run
* 14 = max bond length during this run (distance units) #. max bond length during this run (distance units)
* 15 = average bias coeff for all bonds during this run (unitless) #. average bias coeff for all bonds during this run (unitless)
* 16 = min bias coeff for any bond during this run (unitless) #. min bias coeff for any bond during this run (unitless)
* 17 = max 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) #. 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) #. 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) #. 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 #. 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 #. count of bias overlaps (< *Dcut*) found during this run
* 23 = cumulative hyper time since fix created (time units) #. cumulative hyper time since fix created (time units)
* 24 = cumulative count of event timesteps since fix created #. cumulative count of event timesteps since fix created
* 25 = cumulative count of atoms in events since fix created #. cumulative count of atoms in events since fix created
* 26 = cumulative # of new bonds formed since fix created #. cumulative # of new bonds formed since fix created
27 = average boost for biased bonds on this step (unitless) #. average boost for biased bonds on this step (unitless)
28 = # of bonds with absolute strain >= q on this step #. # of bonds with absolute strain >= q on this step
The first quantities 1-9 are for the current timestep. Quantities Quantities 1-9 are for the current timestep. Quantities 10-22
10-22 are for the current hyper run. They are reset each time a new are for the current hyper run. They are reset each time a new
hyper run is performed. Quantities 23-26 are cumulative across hyper run is performed. Quantities 23-26 are cumulative across
multiple runs (since the point in the input script the fix was multiple runs (since the point in the input script the fix was
defined). defined).

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@ -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 by various :doc:`output commands <Howto_output>`. The vector values are
the following global cumulative quantities: the following global cumulative quantities:
* 1 = swap attempts #. swap attempts
* 2 = swap accepts #. swap accepts
The vector values calculated by this fix are "intensive". The vector values calculated by this fix are "intensive".

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

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@ -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 discussed above. The vector values are the sum of contributions to the
following individual categories: following individual categories:
* 1 = bond energy #. bond energy
* 2 = angle energy #. angle energy
* 3 = dihedral energy #. dihedral energy
The scalar and vector values calculated by this fix are "extensive". The scalar and vector values calculated by this fix are "extensive".

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@ -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) * 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) * 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". The vector values calculated by this fix are "intensive".

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@ -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 various :doc:`output commands <Howto_output>`. The vector values are
the following global cumulative quantities: the following global cumulative quantities:
* 1 = average excess chemical potential on each timestep #. average excess chemical potential on each timestep
* 2 = average difference in potential energy on each timestep #. average difference in potential energy on each timestep
* 3 = volume of the insertion region #. volume of the insertion region
The vector values calculated by this fix are "intensive". The vector values calculated by this fix are "intensive".