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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3512 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-12-09 21:12:49 +00:00
parent 41f61f38c7
commit 8b6877e6d0
21 changed files with 885 additions and 363 deletions
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34
src/fix_ave_time.cpp
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@ -31,7 +31,10 @@ using namespace LAMMPS_NS;
enum{COMPUTE,FIX,VARIABLE};
enum{ONE,RUNNING,WINDOW};
enum{DUMMY0,INVOKED_SCALAR,INVOKED_VECTOR,DUMMMY3,INVOKED_PERATOM};
#define INVOKED_SCALAR 1
#define INVOKED_VECTOR 2
#define INVOKED_ARRAY 4
/* ---------------------------------------------------------------------- */
@ -129,6 +132,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
}
// setup and error check
// for fix inputs, check that fix frequency is acceptable
if (nevery <= 0) error->all("Illegal fix ave/time command");
if (nfreq < nevery || nfreq % nevery || (nrepeat-1)*nevery >= nfreq)
@ -145,6 +149,7 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
error->all("Fix ave/time compute does not calculate a vector");
if (argindex[i] && argindex[i] > modify->compute[icompute]->size_vector)
error->all("Fix ave/time compute vector is accessed out-of-range");
} else if (which[i] == FIX) {
int ifix = modify->find_fix(ids[i]);
if (ifix < 0)
@ -155,6 +160,9 @@ FixAveTime::FixAveTime(LAMMPS *lmp, int narg, char **arg) :
error->all("Fix ave/time fix does not calculate a vector");
if (argindex[i] && argindex[i] > modify->fix[ifix]->size_vector)
error->all("Fix ave/time fix vector is accessed out-of-range");
if (nevery % modify->fix[ifix]->global_freq)
error->all("Fix for fix ave/time not computed at compatible time");
} else if (which[i] == VARIABLE) {
int ivariable = input->variable->find(ids[i]);
if (ivariable < 0)
@ -285,8 +293,7 @@ int FixAveTime::setmask()
void FixAveTime::init()
{
// set indices and check validity of all computes,fixes,variables
// check that fix frequency is acceptable
// set current indices for all computes,fixes,variables
for (int i = 0; i < nvalues; i++) {
if (which[i] == COMPUTE) {
@ -301,9 +308,6 @@ void FixAveTime::init()
error->all("Fix ID for fix ave/time does not exist");
value2index[i] = ifix;
if (nevery % modify->fix[ifix]->global_freq)
error->all("Fix for fix ave/time not computed at compatible time");
} else if (which[i] == VARIABLE) {
int ivariable = input->variable->find(ids[i]);
if (ivariable < 0)
@ -440,7 +444,6 @@ void FixAveTime::end_of_step()
/* ----------------------------------------------------------------------
return scalar value
could be ONE, RUNNING, or WINDOW value
------------------------------------------------------------------------- */
double FixAveTime::compute_scalar()
@ -450,12 +453,21 @@ double FixAveTime::compute_scalar()
}
/* ----------------------------------------------------------------------
return Nth vector value
could be ONE, RUNNING, or WINDOW value
return Ith vector value
------------------------------------------------------------------------- */
double FixAveTime::compute_vector(int n)
double FixAveTime::compute_vector(int i)
{
if (norm) return vector_total[n]/norm;
if (norm) return vector_total[i]/norm;
return 0.0;
}
/* ----------------------------------------------------------------------
return I,J array value
------------------------------------------------------------------------- */
double FixAveTime::compute_array(int i, int j)
{
if (norm) return array_total[i][j]/norm;
return 0.0;
}