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fix bugs in volume preservation code.

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This commit is contained in:
Axel Kohlmeyer
2012-04-26 14:06:44 -04:00
parent 98e60cc31d
commit 2eac45a18d
1 changed files with 14 additions and 8 deletions
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22
src/change_box.cpp
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@ -30,9 +30,9 @@
using namespace LAMMPS_NS;
enum{XYZ,TILT,BOUNDARY,ORTHO,TRICLINIC,SET,REMAP};
enum{FINAL,DELTA,SCALE};
enum{X,Y,Z,YZ,XZ,XY};
enum{XYZ=0,TILT,BOUNDARY,ORTHO,TRICLINIC,SET,REMAP};
enum{FINAL=0,DELTA,SCALE};
enum{X=0,Y,Z,YZ,XZ,XY};
/* ---------------------------------------------------------------------- */
@ -66,6 +66,7 @@ void ChangeBox::command(int narg, char **arg)
int dimension = domain->dimension;
ops = new Operation[narg-1];
memset(ops,0,(narg-1)*sizeof(Operation));
nops = 0;
int index;
@ -218,9 +219,9 @@ void ChangeBox::command(int narg, char **arg)
if (ops[i].flavor == FINAL) {
domain->boxlo[ops[i].dim] = scale[ops[i].dim]*ops[i].flo;
domain->boxhi[ops[i].dim] = scale[ops[i].dim]*ops[i].fhi;
if (ops[i].vdim1)
volume_preserve(ops[i].vdim1,ops[i].vdim2,volume);
domain->set_initial_box();
if (ops[i].vdim1 >= 0)
volume_preserve(ops[i].vdim1,ops[i].vdim2,volume);
domain->set_global_box();
domain->set_local_box();
domain->print_box(" ");
@ -228,9 +229,9 @@ void ChangeBox::command(int narg, char **arg)
} else if (ops[i].flavor == DELTA) {
domain->boxlo[ops[i].dim] += scale[ops[i].dim]*ops[i].dlo;
domain->boxhi[ops[i].dim] += scale[ops[i].dim]*ops[i].dhi;
if (ops[i].vdim1)
volume_preserve(ops[i].vdim1,ops[i].vdim2,volume);
domain->set_initial_box();
if (ops[i].vdim1 >= 0)
volume_preserve(ops[i].vdim1,ops[i].vdim2,volume);
domain->set_global_box();
domain->set_local_box();
domain->print_box(" ");
@ -242,7 +243,7 @@ void ChangeBox::command(int narg, char **arg)
domain->boxlo[ops[i].dim] = mid + ops[i].scale*delta;
delta = domain->boxhi[ops[i].dim] - mid;
domain->boxhi[ops[i].dim] = mid + ops[i].scale*delta;
if (ops[i].vdim1)
if (ops[i].vdim1 >= 0)
volume_preserve(ops[i].vdim1,ops[i].vdim2,volume);
domain->set_initial_box();
domain->set_global_box();
@ -423,6 +424,11 @@ void ChangeBox::save_box_state()
void ChangeBox::volume_preserve(int dim1, int dim2, double oldvol)
{
// apply pending changes
domain->set_initial_box();
domain->set_global_box();
domain->set_local_box();
double newvol;
if (domain->dimension == 2) newvol = domain->xprd * domain->yprd;
else newvol = domain->xprd * domain->yprd * domain->zprd;