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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13253 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-03-18 21:54:52 +00:00
parent 4825579470
commit 4c2103f695
65 changed files with 1167 additions and 151 deletions
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6
src/fix_ave_time.cpp
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@ -54,7 +54,6 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
nfreq = force->inumeric(FLERR,arg[5]);
global_freq = nfreq;
time_depend = 1;
// scan values to count them
// then read options so know mode = SCALAR/VECTOR before re-reading values
@ -444,6 +443,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
// since don't know a priori which are invoked by this fix
// once in end_of_step() can set timestep for ones actually invoked
nvalid_last = -1;
nvalid = nextvalid();
modify->addstep_compute_all(nvalid);
}
@ -543,9 +543,13 @@ void FixAveTime::setup(int vflag)
void FixAveTime::end_of_step()
{
// skip if not step which requires doing something
// error check if timestep was reset in an invalid manner
bigint ntimestep = update->ntimestep;
if (ntimestep < nvalid_last || ntimestep > nvalid)
error->all(FLERR,"Invalid timestep resets for fix ave/time");
if (ntimestep != nvalid) return;
nvalid_last = nvalid;
if (mode == SCALAR) invoke_scalar(ntimestep);
else invoke_vector(ntimestep);