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Fixed bug in thermo_modify and made 2*4 and such work for format fields

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This commit is contained in:
Karl Hammond
2022-10-06 18:08:06 -05:00
parent 967c84cb69
commit 3b292cd50a
2 changed files with 25 additions and 6 deletions
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14
doc/src/thermo_modify.rst
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@ -28,6 +28,7 @@ Syntax
*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 -1 to -N, where N = # of quantities being output
*or* an integer range such as 2*6 (negative values are not allowed)
*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
@ -178,12 +179,15 @@ output, with N fields, which you must enclose in quotes if it is more
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 *colname*, i.e. a positive integer is the n-th value
that is used for the indexed value in each line. The interpretation is
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".
backwards, and a string matches the entry with the thermo keyword).
For example, the fifth column is output in high precision for
"format 5 %20.15g", and the pair energy for "format epair %20.15g".
The *ID* field can be a range, such as "3\*6", "*", "2*", or "\*3";
in such cases, all fields in the range (inclusive) are set to the specified
format string. Ranges containing negative numbers are not supported.
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)

17
src/thermo.cpp
View File

@ -678,6 +678,21 @@ void Thermo::modify_params(int narg, char **arg)
format_int_user.replace(found, 1, std::string(BIGINT_FORMAT).substr(1));
} else if (strcmp(arg[iarg + 1], "float") == 0) {
format_float_user = arg[iarg + 2];
} else if (not utils::is_integer(arg[iarg + 1])
and utils::is_type(arg[iarg + 1]) == 0) {
// handles cases such as 2*6; currently doesn't allow negatives
int nlo, nhi;
utils::bounds(FLERR, arg[iarg + 1], 1, nfield_initial, nlo, nhi,
error);
int icol = -1;
for (int i = nlo - 1; i < nhi; i++) {
if (i < 0) icol = nfield_initial + i + 1; // doesn't happen currently
else icol = i;
if (icol < 0 || icol > nfield_initial - 1)
error->all(FLERR, "Invalid thermo_modify format argument: {}",
arg[iarg + 1]);
format_column_user[icol] = arg[iarg + 2];
}
} else {
int icol = -1;
if (utils::is_integer(arg[iarg + 1])) {
@ -691,7 +706,7 @@ void Thermo::modify_params(int narg, char **arg)
icol = -1;
}
}
if (icol < 0 || icol >= nfield_initial + 1)
if (icol < 0 || icol > nfield_initial - 1)
error->all(FLERR, "Invalid thermo_modify format argument: {}", arg[iarg + 1]);
format_column_user[icol] = arg[iarg + 2];
}