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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9131 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-11-30 19:49:43 +00:00
parent 87215c925c
commit 7a99914003
2 changed files with 17 additions and 2 deletions
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2
src/fix_ave_time.cpp
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@ -566,7 +566,9 @@ void FixAveTime::invoke_scalar(bigint ntimestep)
// evaluate equal-style variable // evaluate equal-style variable
} else if (which[i] == VARIABLE) } else if (which[i] == VARIABLE)
printf("AAA\n");
scalar = input->variable->compute_equal(m); scalar = input->variable->compute_equal(m);
printf("BBB %g\n",scalar);
// add value to vector or just set directly if offcol is set // add value to vector or just set directly if offcol is set

17
src/thermo.cpp
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@ -864,9 +864,11 @@ void Thermo::parse_fields(char *str)
} else if (word[0] == 'v') { } else if (word[0] == 'v') {
n = input->variable->find(id); n = input->variable->find(id);
if (n < 0) error->all(FLERR,"Could not find thermo custom variable name"); if (n < 0)
error->all(FLERR,"Could not find thermo custom variable name");
if (input->variable->equalstyle(n) == 0) if (input->variable->equalstyle(n) == 0)
error->all(FLERR,"Thermo custom variable is not equal-style variable"); error->all(FLERR,
"Thermo custom variable is not equal-style variable");
if (argindex1[nfield]) if (argindex1[nfield])
error->all(FLERR,"Thermo custom variable cannot be indexed"); error->all(FLERR,"Thermo custom variable cannot be indexed");
@ -952,6 +954,13 @@ int Thermo::add_variable(const char *id)
int Thermo::evaluate_keyword(char *word, double *answer) int Thermo::evaluate_keyword(char *word, double *answer)
{ {
// turn off normflag if natoms = 0 to avoid divide by 0
// normflag must be set for lo-level thermo routines that may be invoked
natoms = atom->natoms;
if (natoms == 0) normflag = 0;
else normflag = normvalue;
// invoke a lo-level thermo routine to compute the variable value // invoke a lo-level thermo routine to compute the variable value
// if keyword requires a compute, error if thermo doesn't use the compute // if keyword requires a compute, error if thermo doesn't use the compute
// if inbetween runs and needed compute is not current, error // if inbetween runs and needed compute is not current, error
@ -1509,8 +1518,12 @@ void Thermo::compute_press()
void Thermo::compute_pe() void Thermo::compute_pe()
{ {
printf("TTT\n");
printf("UUU1 %d\n",normflag);
printf("UUU2 %ld\n",natoms);
dvalue = pe->scalar; dvalue = pe->scalar;
if (normflag) dvalue /= natoms; if (normflag) dvalue /= natoms;
printf("UUU3 %g\n",dvalue);
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */