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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10302 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2013-07-23 16:14:44 +00:00
parent 7b96d1c2f8
commit 04b2bbfc43
2 changed files with 10 additions and 10 deletions
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18
src/KSPACE/fix_tune_kspace.cpp
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@ -49,7 +49,6 @@ FixTuneKspace::FixTuneKspace(LAMMPS *lmp, int narg, char **arg) :
{
if (narg < 3) error->all(FLERR,"Illegal fix tune/kspace command");
box_change = 1;
global_freq = 1;
firststep = 0;
niter = 0;
@ -73,12 +72,6 @@ FixTuneKspace::FixTuneKspace(LAMMPS *lmp, int narg, char **arg) :
/* ---------------------------------------------------------------------- */
FixTuneKspace::~FixTuneKspace()
{
}
/* ---------------------------------------------------------------------- */
int FixTuneKspace::setmask()
{
int mask = 0;
@ -91,8 +84,10 @@ int FixTuneKspace::setmask()
void FixTuneKspace::init()
{
if (!force->kspace) error->all(FLERR,"Cannot use fix tune/kspace without kspace");
if (!force->pair) error->all(FLERR,"Cannot use fix tune/kspace without a pair style");
if (!force->kspace)
error->all(FLERR,"Cannot use fix tune/kspace without a kspace style");
if (!force->pair)
error->all(FLERR,"Cannot use fix tune/kspace without a pair style");
double old_acc = force->kspace->accuracy/force->kspace->two_charge_force;
char old_acc_str[12];
@ -260,6 +255,7 @@ void FixTuneKspace::update_pair_style(char *new_pair_style, double pair_cut_coul
void FixTuneKspace::update_kspace_style(char *new_kspace_style, char *new_acc_str)
{
// create kspace style char string
int narg = 2;
char **arg;
arg = NULL;
@ -272,6 +268,7 @@ void FixTuneKspace::update_kspace_style(char *new_kspace_style, char *new_acc_st
strcpy(arg[1],new_acc_str);
// delete old kspace style and create new one
force->create_kspace(narg,arg,lmp->suffix);
force->kspace->differentiation_flag = old_differentiation_flag;
@ -279,15 +276,18 @@ void FixTuneKspace::update_kspace_style(char *new_kspace_style, char *new_acc_st
force->kspace->slab_volfactor = old_slab_volfactor;
// initialize new kspace style, pair style, molecular styles
force->init();
// set up grid
force->kspace->setup_grid();
// Re-init neighbor list. Probably only needed when redefining the pair style. Should happen after pair->init() to get pair style neighbor list request registered
neighbor->init();
// Re-init computes to update pointers to virials, etc.
for (int i = 0; i < modify->ncompute; i++) modify->compute[i]->init();
memory->sfree(arg);

2
src/KSPACE/fix_tune_kspace.h
View File

@ -28,7 +28,7 @@ namespace LAMMPS_NS {
class FixTuneKspace : public Fix {
public:
FixTuneKspace(class LAMMPS *, int, char **);
~FixTuneKspace();
~FixTuneKspace() {}
int setmask();
void init();
void pre_exchange();