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

adding of timer-style variables and associated doc pages

Browse Source
This commit is contained in:
Steve Plimpton
2022-05-06 11:21:36 -06:00
parent 5784fab588
commit f3fcd16628
5 changed files with 179 additions and 106 deletions
Download Patch File Download Diff File Expand all files Collapse all files

55
src/variable.cpp
View File

@ -501,20 +501,29 @@ void Variable::set(int narg, char **arg)
}
// TIMER
// num = listed args, which = 1st value, data = copied args
// stores current MPI_Wtime() as a string
// replace pre-existing var if also style TIMER (allows reset with current time)
// num = 1, for string representation of dvalue, set by retrieve()
// dvalue = numeric initialization via platform::cputime()
} else if (strcmp(arg[1],"timer") == 0) {
if (narg != 2) error->all(FLERR,"Illegal variable command");
if (find(arg[0]) >= 0) return;
if (nvar == maxvar) grow();
style[nvar] = TIMER;
num[nvar] = 1;
which[nvar] = 0;
pad[nvar] = 0;
data[nvar] = new char*[num[nvar]];
copy(num[nvar],&arg[2],data[nvar]);
// NOTE: set value to MPI_Wtime() evaulated by proc 0
int ivar = find(arg[0]);
if (ivar >= 0) {
if (style[ivar] != TIMER)
error->all(FLERR,"Cannot redefine variable as a different style");
dvalue[ivar] = platform::cputime();
replaceflag = 1;
} else {
if (nvar == maxvar) grow();
style[nvar] = TIMER;
num[nvar] = 1;
which[nvar] = 0;
pad[nvar] = 0;
data[nvar] = new char*[num[nvar]];
data[nvar][0] = new char[VALUELENGTH];
dvalue[nvar] = platform::cputime();
}
// INTERNAL
// replace pre-existing var if also style INTERNAL (allows it to be reset)
@ -540,6 +549,8 @@ void Variable::set(int narg, char **arg)
dvalue[nvar] = utils::numeric(FLERR,arg[2],false,lmp);
}
// unrecognized variable style
} else error->all(FLERR,"Illegal variable command");
// set name of variable, if not replacing one flagged with replaceflag
@ -626,13 +637,14 @@ int Variable::next(int narg, char **arg)
error->all(FLERR,"All variables in next command must have same style");
}
// invalid styles: STRING, EQUAL, WORLD, ATOM, VECTOR, GETENV,
// FORMAT, PYTHON, INTERNAL
// invalid styles: STRING, EQUAL, WORLD, GETENV, ATOM, VECTOR,
// FORMAT, PYTHON, TIMER, INTERNAL
int istyle = style[find(arg[0])];
if (istyle == STRING || istyle == EQUAL || istyle == WORLD ||
istyle == GETENV || istyle == ATOM || istyle == VECTOR ||
istyle == FORMAT || istyle == PYTHON || istyle == INTERNAL)
if (istyle == STRING || istyle == EQUAL ||
istyle == WORLD || istyle == GETENV || istyle == ATOM ||
istyle == VECTOR || istyle == FORMAT || istyle == PYTHON ||
istyle == TIMER || istyle == INTERNAL)
error->all(FLERR,"Invalid variable style with next command");
// if istyle = UNIVERSE or ULOOP, insure all such variables are incremented
@ -810,13 +822,15 @@ void Variable::python_command(int narg, char **arg)
}
/* ----------------------------------------------------------------------
return 1 if variable is EQUAL or INTERNAL or PYTHON numeric style, 0 if not
return 1 if variable is EQUAL style, 0 if not
TIMER, INTERNAL, PYTHON qualify as EQUAL style
this is checked before call to compute_equal() to return a double
------------------------------------------------------------------------- */
int Variable::equalstyle(int ivar)
{
if (style[ivar] == EQUAL || style[ivar] == INTERNAL) return 1;
if (style[ivar] == EQUAL || style[ivar] == TIMER ||
style[ivar] == INTERNAL) return 1;
if (style[ivar] == PYTHON) {
int ifunc = python->variable_match(data[ivar][0],names[ivar],1);
if (ifunc < 0) return 0;
@ -941,7 +955,7 @@ char *Variable::retrieve(const char *name)
// then the Python class stores the result, query it via long_string()
char *strlong = python->long_string(ifunc);
if (strlong) str = strlong;
} else if (style[ivar] == INTERNAL) {
} else if (style[ivar] == TIMER || style[ivar] == INTERNAL) {
sprintf(data[ivar][0],"%.15g",dvalue[ivar]);
str = data[ivar][0];
} else if (style[ivar] == ATOM || style[ivar] == ATOMFILE ||
@ -954,7 +968,7 @@ char *Variable::retrieve(const char *name)
/* ----------------------------------------------------------------------
return result of equal-style variable evaluation
can be EQUAL or INTERNAL style or PYTHON numeric style
can be EQUAL or TIMER or INTERNAL style or PYTHON numeric style
for PYTHON, don't need to check python->variable_match() error return,
since caller will have already checked via equalstyle()
------------------------------------------------------------------------- */
@ -968,6 +982,7 @@ double Variable::compute_equal(int ivar)
double value = 0.0;
if (style[ivar] == EQUAL) value = evaluate(data[ivar][0],nullptr,ivar);
else if (style[ivar] == TIMER) value = dvalue[ivar];
else if (style[ivar] == INTERNAL) value = dvalue[ivar];
else if (style[ivar] == PYTHON) {
int ifunc = python->find(data[ivar][0]);