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@1360 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2008-01-09 21:56:57 +00:00
parent 6eacb0b5f9
commit b2b8adfae9
99 changed files with 487 additions and 375 deletions
Download Patch File Download Diff File Expand all files Collapse all files

15
src/modify.cpp
View File

@ -171,22 +171,22 @@ void Modify::init()
setup for run, calls setup() of all fixes
------------------------------------------------------------------------- */
void Modify::setup()
void Modify::setup(int vflag)
{
if (update->whichflag == 0)
for (int i = 0; i < nfix; i++) fix[i]->setup();
for (int i = 0; i < nfix; i++) fix[i]->setup(vflag);
else
for (int i = 0; i < nfix; i++) fix[i]->min_setup();
for (int i = 0; i < nfix; i++) fix[i]->min_setup(vflag);
}
/* ----------------------------------------------------------------------
1st half of integrate call only for relevant fixes
------------------------------------------------------------------------- */
void Modify::initial_integrate()
void Modify::initial_integrate(int vflag)
{
for (int i = 0; i < n_initial_integrate; i++)
fix[list_initial_integrate[i]]->initial_integrate();
fix[list_initial_integrate[i]]->initial_integrate(vflag);
}
/* ----------------------------------------------------------------------
@ -259,10 +259,11 @@ double Modify::thermo_energy()
1st half of rRESPA integrate call only for relevant fixes
------------------------------------------------------------------------- */
void Modify::initial_integrate_respa(int ilevel, int flag)
void Modify::initial_integrate_respa(int vflag, int ilevel, int flag)
{
for (int i = 0; i < n_initial_integrate_respa; i++)
fix[list_initial_integrate_respa[i]]->initial_integrate_respa(ilevel,flag);
fix[list_initial_integrate_respa[i]]->
initial_integrate_respa(vflag,ilevel,flag);
}
/* ----------------------------------------------------------------------