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add support to pair_modify to selectively disable compute/tally callbacks in sub-styles for pair hybrid and hybrid/overlay

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This commit is contained in:
Axel Kohlmeyer
2017-04-21 14:01:38 -04:00
parent f0681f7e12
commit 4e411364ff
4 changed files with 50 additions and 10 deletions
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6
doc/src/pair_hybrid.txt
View File

@ -225,6 +225,12 @@ special_bonds lj/coul 1e-20 1e-20 0.5
pair_hybrid tersoff lj/cut/coul/long 12.0
pair_modify pair tersoff special lj/coul 1.0 1.0 1.0 :pre
For use with the various "compute */tally"_compute_tally.html
computes, the "pair_modify compute/tally"_pair_modify.html
command can be used to selectively turn off processing of
the compute tally styles, for example, if those pair styles
(e.g. manybody styles) do not support this feature.
See the "pair_modify"_pair_modify.html doc page for details on
the specific syntax, requirements and restrictions.

29
doc/src/pair_modify.txt
View File

@ -15,11 +15,13 @@ pair_modify keyword values ... :pre
one or more keyword/value pairs may be listed :ulb,l
keyword = {pair} or {shift} or {mix} or {table} or {table/disp} or {tabinner} or {tabinner/disp} or {tail} or {compute} :l
{pair} values = sub-style N {special} which wt1 wt2 wt3
or sub-style N {compute/tally} flag
sub-style = sub-style of "pair hybrid"_pair_hybrid.html
N = which instance of sub-style (only if sub-style is used multiple times)
{special} which wt1 wt2 wt3 = override {special_bonds} settings (optional)
which = {lj/coul} or {lj} or {coul}
w1,w2,w3 = 1-2, 1-3, and 1-4 weights from 0.0 to 1.0 inclusive
{special} which wt1 wt2 wt3 = override {special_bonds} settings (optional)
which = {lj/coul} or {lj} or {coul}
w1,w2,w3 = 1-2, 1-3, and 1-4 weights from 0.0 to 1.0 inclusive
{compute/tally} flag = {yes} or {no}
{mix} value = {geometric} or {arithmetic} or {sixthpower}
{shift} value = {yes} or {no}
{table} value = N
@ -40,6 +42,7 @@ pair_modify shift yes mix geometric
pair_modify tail yes
pair_modify table 12
pair_modify pair lj/cut compute no
pair_modify pair tersoff compute/tally no
pair_modify pair lj/cut/coul/long 1 special lj/coul 0.0 0.0 0.0 :pre
[Description:]
@ -60,9 +63,12 @@ keywords will be applied to. Note that if the {pair} keyword is not
used, and the pair style is {hybrid} or {hybrid/overlay}, then all the
specified keywords will be applied to all sub-styles.
The {special} keyword can only be used in conjunction with the {pair}
keyword and must directly follow it. It allows to override the
The {special} and {compute/tally} keywords can [only] be used in
conjunction with the {pair} keyword and must directly follow it.
{special} allows to override the
"special_bonds"_special_bonds.html settings for the specified sub-style.
{compute/tally} allows to disable or enable registering
"compute */tally"_compute_tally.html computes for a given sub-style.
More details are given below.
The {mix} keyword affects pair coefficients for interactions between
@ -231,6 +237,14 @@ setting. Substituting 1.0e-10 for 0.0 and 0.9999999999 for 1.0 is
usually a sufficient workaround in this case without causing a
significant error.
The {compute/tally} keyword takes exactly 1 argument ({no} or {yes}),
and allows to selectively disable or enable processing of the various
"compute */tally"_compute_tally.html styles for a given
"pair hybrid or hybrid/overlay"_pair_hybrid.html sub-style.
NOTE: Any "pair_modify pair compute/tally" command must be issued
[before] the corresponding compute style is defined.
:line
[Restrictions:] none
@ -240,8 +254,9 @@ conflicting options. You cannot use {tail} yes with 2d simulations.
[Related commands:]
"pair_style"_pair_style.html, "pair_coeff"_pair_coeff.html,
"thermo_style"_thermo_style.html
"pair_style"_pair_style.html, "pair_style hybrid"_pair_hybrid.html,
pair_coeff"_pair_coeff.html, "thermo_style"_thermo_style.html,
"compute */tally"_compute_tally.html
[Default:]