ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

move colname section

Browse Source
This commit is contained in:
Axel Kohlmeyer
2022-09-10 04:53:00 -04:00
parent c2e1ee206b
commit 035ca97ea1
1 changed files with 29 additions and 24 deletions
Download Patch File Download Diff File Expand all files Collapse all files

53
doc/src/dump_modify.rst
View File

@ -176,6 +176,31 @@ extra buffering.
---------- ----------
.. versionadded:: 4May2022
The *colname* keyword can be used to change the default header keyword
for dump styles: *atom*, *custom*, and *cfg* and their compressed, ADIOS,
and MPIIO variants. The setting for *ID string* replaces the default
text with the provided string. *ID* can be a positive integer when it
represents the column number counting from the left, a negative integer
when it represents the column number from the right (i.e. -1 is the last
column/keyword), or a custom dump keyword (or compute, fix, property, or
variable reference) and then it replaces the string for that specific
keyword. For *atom* dump styles only the keywords "id", "type", "x",
"y", "z", "ix", "iy", "iz" can be accessed via string regardless of
whether scaled or unwrapped coordinates were enabled or disabled, and
it always assumes 8 columns for indexing regardless of whether image
flags are enabled or not. For dump style *cfg* only changes to the
"auxiliary" keywords (6th or later keyword) will become visible.
The *colname* keyword can be used multiple times. If multiple *colname*
settings refer to the same keyword, the last setting has precedence. A
setting of *default* clears all previous settings, reverting all values
to their default names. Using the *scale* or *image* keyword will also
reset all header keywords to their default values.
----------
The *delay* keyword applies to all dump styles. No snapshots will be The *delay* keyword applies to all dump styles. No snapshots will be
output until the specified *Dstep* timestep or later. Specifying output until the specified *Dstep* timestep or later. Specifying
*Dstep* < 0 is the same as turning off the delay setting. This is a *Dstep* < 0 is the same as turning off the delay setting. This is a
@ -388,30 +413,6 @@ performed with dump style *xtc*\ .
---------- ----------
.. versionadded:: 4May2022
The *colname* keyword can be used to change the default header keyword
for dump styles: *atom*, *custom*, and *cfg* and their compressed, ADIOS,
and MPIIO variants. The setting for *ID string* replaces the default
text with the provided string. *ID* can be a positive integer when it
represents the column number counting from the left, a negative integer
when it represents the column number from the right (i.e. -1 is the last
column/keyword), or a custom dump keyword (or compute, fix, property, or
variable reference) and then it replaces the string for that specific
keyword. For *atom* dump styles only the keywords "id", "type", "x",
"y", "z", "ix", "iy", "iz" can be accessed via string regardless of
whether scaled or unwrapped coordinates were enabled or disabled, and
it always assumes 8 columns for indexing regardless of whether image
flags are enabled or not. For dump style *cfg* only changes to the
"auxiliary" keywords (6th or later keyword) will become visible.
The *colname* keyword can be used multiple times. If multiple *colname*
settings refer to the same keyword, the last setting has precedence. A
setting of *default* clears all previous settings, reverting all values
to their default names.
----------
The *format* keyword can be used to change the default numeric format output The *format* keyword can be used to change the default numeric format output
by the text-based dump styles: *atom*, *local*, *custom*, *cfg*, and by the text-based dump styles: *atom*, *local*, *custom*, *cfg*, and
*xyz* styles, and their MPIIO variants. Only the *line* or *none* *xyz* styles, and their MPIIO variants. Only the *line* or *none*
@ -498,6 +499,8 @@ boundary twice and is really two box lengths to the left of its
current coordinate. Note that for dump style *custom* these various current coordinate. Note that for dump style *custom* these various
values can be printed in the dump file by using the appropriate atom values can be printed in the dump file by using the appropriate atom
attributes in the dump command itself. attributes in the dump command itself.
Using this keyword will reset all custom header names set with
*dump_modify colname* to their respective default values.
---------- ----------
@ -671,6 +674,8 @@ value of *yes* means atom coords are written in normalized units from
(tilted), then all atom coords will still be between 0.0 and 1.0. A (tilted), then all atom coords will still be between 0.0 and 1.0. A
value of *no* means they are written in absolute distance units value of *no* means they are written in absolute distance units
(e.g., :math:`\mathrm{\mathring A}` or :math:`\sigma`). (e.g., :math:`\mathrm{\mathring A}` or :math:`\sigma`).
Using this keyword will reset all custom header names set with
*dump_modify colname* to their respective default values.
---------- ----------