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

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

Browse Source
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
Download Patch File Download Diff File Expand all files Collapse all files

18
src/fix_ave_atom.cpp
View File

@ -27,7 +27,8 @@
using namespace LAMMPS_NS;
enum{X,XU,V,F,COMPUTE,FIX,VARIABLE};
enum{DUMMY0,INVOKED_SCALAR,INVOKED_VECTOR,DUMMMY3,INVOKED_PERATOM};
#define INVOKED_PERATOM 8
/* ---------------------------------------------------------------------- */
@ -125,6 +126,7 @@ FixAveAtom::FixAveAtom(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/atom command");
if (peratom_freq < nevery || peratom_freq % nevery ||
@ -147,19 +149,23 @@ FixAveAtom::FixAveAtom(LAMMPS *lmp, int narg, char **arg) :
"calculate a per-atom array");
if (argindex[i] &&
argindex[i] > modify->compute[icompute]->size_peratom_cols)
error->all("Fix ave/atom compute vector is accessed out-of-range");
error->all("Fix ave/atom compute array is accessed out-of-range");
} else if (which[i] == FIX) {
int ifix = modify->find_fix(ids[i]);
if (ifix < 0)
error->all("Fix ID for fix ave/atom does not exist");
if (modify->fix[ifix]->peratom_flag == 0)
error->all("Fix ave/atom fix does not calculate per-atom values");
if (argindex[i] && modify->fix[ifix]->size_peratom_cols != 0)
if (argindex[i] == 0 && modify->fix[ifix]->size_peratom_cols != 0)
error->all("Fix ave/atom fix does not calculate a per-atom vector");
if (argindex[i] && modify->fix[ifix]->size_peratom_cols == 0)
error->all("Fix ave/atom fix does not calculate a per-atom array");
if (argindex[i] && argindex[i] > modify->fix[ifix]->size_peratom_cols)
error->all("Fix ave/atom fix vector is accessed out-of-range");
error->all("Fix ave/atom fix array is accessed out-of-range");
if (nevery % modify->fix[ifix]->peratom_freq)
error->all("Fix for fix ave/atom not computed at compatible time");
} else if (which[i] == VARIABLE) {
int ivariable = input->variable->find(ids[i]);
if (ivariable < 0)
@ -240,7 +246,6 @@ int FixAveAtom::setmask()
void FixAveAtom::init()
{
// set indices and check validity of all computes,fixes,variables
// check that fix frequency is acceptable
for (int m = 0; m < nvalues; m++) {
if (which[m] == COMPUTE) {
@ -255,9 +260,6 @@ void FixAveAtom::init()
error->all("Fix ID for fix ave/atom does not exist");
value2index[m] = ifix;
if (nevery % modify->fix[ifix]->peratom_freq)
error->all("Fix for fix ave/atom not computed at compatible time");
} else if (which[m] == VARIABLE) {
int ivariable = input->variable->find(ids[m]);
if (ivariable < 0)