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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9494 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2013-02-14 18:50:26 +00:00
parent 3029c68fb8
commit ceaaa3b48b
3 changed files with 14 additions and 6 deletions
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8
src/compute_temp.cpp
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@ -50,6 +50,14 @@ ComputeTemp::~ComputeTemp()
/* ---------------------------------------------------------------------- */
void ComputeTemp::init()
{
fix_dof = 0;
for (int i = 0; i < modify->nfix; i++)
fix_dof += modify->fix[i]->dof(igroup);
dof_compute();
}
void ComputeTemp::setup()
{
fix_dof = 0;

2
src/compute_temp.h
View File

@ -28,7 +28,7 @@ class ComputeTemp : public Compute {
public:
ComputeTemp(class LAMMPS *, int, char **);
virtual ~ComputeTemp();
void init() {}
void init();
void setup();
double compute_scalar();
void compute_vector();

10
src/modify.cpp
View File

@ -228,15 +228,15 @@ void Modify::init()
void Modify::setup(int vflag)
{
// invoke computes before fixes
// this is b/c NH fixes need temperature compute DOF
for (int i = 0; i < ncompute; i++) compute[i]->setup();
if (update->whichflag == 1)
for (int i = 0; i < nfix; i++) fix[i]->setup(vflag);
else if (update->whichflag == 2)
for (int i = 0; i < nfix; i++) fix[i]->min_setup(vflag);
// call computes after fixes
// fix rigid dof() can't be called by temperature computes at init
for (int i = 0; i < ncompute; i++) compute[i]->setup();
}
/* ----------------------------------------------------------------------