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

rename header keyword to colname

Browse Source
This commit is contained in:
Axel Kohlmeyer
2022-03-31 21:58:35 -04:00
parent e3611c5d73
commit 4042a52db1
2 changed files with 23 additions and 22 deletions
Download Patch File Download Diff File Expand all files Collapse all files

43
doc/src/thermo_modify.rst
View File

@ -21,13 +21,13 @@ Syntax
*norm* value = *yes* or *no*
*flush* value = *yes* or *no*
*line* value = *one* or *multi* or *yaml*
*header* values = ID string, or *default*
string = new header name
ID = integer from 1 to N, or integer from -N to -1, where N = # of quantities being output
*colname* values = ID string, or *default*
string = new column header name
ID = integer from 1 to N, or integer from -1 to -N, where N = # of quantities being output
*or* a thermo keyword or reference to compute, fix, property or variable.
*format* values = *line* string, *int* string, *float* string, ID string, or *none*
string = C-style format string
ID = integer from 1 to N, or integer from -N to -1, where N = # of quantities being output
ID = integer from 1 to N, or integer from -1 to -N, where N = # of quantities being output
*or* a thermo keyword or reference to compute, fix, property or variable.
*temp* value = compute ID that calculates a temperature
*press* value = compute ID that calculates a pressure
@ -42,7 +42,7 @@ Examples
thermo_modify temp myTemp format line "%ld %g %g %15.8g"
thermo_modify line multi format float %g
thermo_modify line yaml format none
thermo_modify header 1 Timestep header -2 Pressure header f_1[1] AvgDensity
thermo_modify colname 1 Timestep colname -2 Pressure colname f_1[1] AvgDensity
Description
"""""""""""
@ -153,16 +153,16 @@ containing the timestep and CPU time ("multi"), or in a YAML format
block ("yaml"). This modify option overrides the *one*, *multi*, or
*yaml* thermo_style settings.
The *header* keyword can be used to change the default header keyword
for a column or field of thermodynamic output. The setting for
*ID string* replaces the default keyword with the provided string.
*ID* can be a positive integer - then it represents the column number
counting from the left -, a negative integer - then it represents the
column number from the right (i.e. -1 is the last column/keyword),
or a thermo keyword (or compute, fix, property, or variable reference)
- then it replaces the string for that specific keyword -.
The *colname* keyword can be used to change the default header keyword
for a column or field of thermodynamic output. 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 then it represents the column number
from the right (i.e. -1 is the last column/keyword), or a thermo keyword
(or compute, fix, property, or variable reference) and then it replaces
the string for that specific thermo keyword.
The *header* keyword can be used multiple times. If multiple *header*
The *colname* keyword can be used multiple times. If multiple *colname*
settings refer to the same keyword, the last setting has precedence.
the default setting is used. A setting of *default* clears all previous
settings, reverting all values to their default format.
@ -177,11 +177,11 @@ than one field. The *int* and *float* keywords take a single format
argument and are applied to all integer or floating-point quantities
output. The setting for *ID string* also takes a single format argument
which is used for the indexed value in each line. The interpretation is
the same as for *header*, i.e. a positive integer is the n-th value corresponding
to the n-th thermo keyword, a negative integer is counting backwards and
a string matches the entry with the thermo keyword., e.g. the fifth
column is output in high precision for "format 5 %20.15g" and the
pair energy for "format epair %20.15g".
the same as for *colname*, i.e. a positive integer is the n-th value
corresponding to the n-th thermo keyword, a negative integer is counting
backwards, and a string matches the entry with the thermo keyword.,
e.g. the fifth column is output in high precision for "format 5 %20.15g"
and the pair energy for "format epair %20.15g".
The *format* keyword can be used multiple times. The precedence is
that for each value in a line of output, the *ID* format (if specified)
@ -197,9 +197,10 @@ settings, reverting all values to their default format.
When specifying the *format int* option you can use a "%d"-style
format identifier in the format string and LAMMPS will convert this
to the corresponding 8-byte form when it is applied to those
keywords. However, when specifying the *line* option or *format M
keywords. However, when specifying the *line* option or *format ID
string* option for *step* and *natoms*, you should specify a format
string appropriate for an 8-byte signed integer, e.g. one with "%ld".
string appropriate for an 8-byte signed integer, e.g. one with "%ld"
or "%lld" depending on the platform.
The *temp* keyword is used to determine how thermodynamic temperature is
calculated, which is used by all thermo quantities that require a

2
src/thermo.cpp
View File

@ -628,7 +628,7 @@ void Thermo::modify_params(int narg, char **arg)
error->all(FLERR, "Illegal thermo_modify command");
iarg += 2;
} else if (strcmp(arg[iarg], "header") == 0) {
} else if (strcmp(arg[iarg], "colname") == 0) {
if (iarg + 2 > narg) error->all(FLERR, "Illegal thermo_modify command");
if (strcmp(arg[iarg + 1], "default") == 0) {
for (int i=0; i < nfield_initial + 1; ++i)