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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4685 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-09-03 23:12:51 +00:00
parent 0916c0fa16
commit 5810937ea9
8 changed files with 67 additions and 26 deletions
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40
src/modify.cpp
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@ -47,8 +47,9 @@ using namespace LAMMPS_NS;
#define POST_FORCE_RESPA 4096
#define FINAL_INTEGRATE_RESPA 8192
#define MIN_PRE_EXCHANGE 16384
#define MIN_POST_FORCE 32768
#define MIN_ENERGY 65536
#define MIN_PRE_FORCE 32768
#define MIN_POST_FORCE 65536
#define MIN_ENERGY 131072
#define MIN(A,B) ((A) < (B)) ? (A) : (B)
#define MAX(A,B) ((A) > (B)) ? (A) : (B)
@ -66,7 +67,7 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp)
n_final_integrate = n_end_of_step = n_thermo_energy = 0;
n_initial_integrate_respa = n_post_integrate_respa = 0;
n_pre_force_respa = n_post_force_respa = n_final_integrate_respa = 0;
n_min_pre_exchange = n_min_post_force = n_min_energy = 0;
n_min_pre_exchange = n_min_pre_force = n_min_post_force = n_min_energy = 0;
fix = NULL;
fmask = NULL;
@ -78,7 +79,8 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp)
list_initial_integrate_respa = list_post_integrate_respa = NULL;
list_pre_force_respa = list_post_force_respa = NULL;
list_final_integrate_respa = NULL;
list_min_pre_exchange = list_min_post_force = list_min_energy = NULL;
list_min_pre_exchange = list_min_pre_force =
list_min_post_force = list_min_energy = NULL;
end_of_step_every = NULL;
@ -125,6 +127,7 @@ Modify::~Modify()
delete [] list_post_force_respa;
delete [] list_final_integrate_respa;
delete [] list_min_pre_exchange;
delete [] list_min_pre_force;
delete [] list_min_post_force;
delete [] list_min_energy;
@ -170,6 +173,7 @@ void Modify::init()
n_final_integrate_respa,list_final_integrate_respa);
list_init(MIN_PRE_EXCHANGE,n_min_pre_exchange,list_min_pre_exchange);
list_init(MIN_PRE_FORCE,n_min_pre_force,list_min_pre_force);
list_init(MIN_POST_FORCE,n_min_post_force,list_min_post_force);
list_init(MIN_ENERGY,n_min_energy,list_min_energy);
@ -254,8 +258,12 @@ void Modify::setup(int vflag)
void Modify::setup_pre_force(int vflag)
{
for (int i = 0; i < n_pre_force; i++)
fix[list_pre_force[i]]->setup_pre_force(vflag);
if (update->whichflag == 1)
for (int i = 0; i < n_pre_force; i++)
fix[list_min_pre_force[i]]->setup_pre_force(vflag);
else if (update->whichflag == 2)
for (int i = 0; i < n_pre_force; i++)
fix[list_min_pre_force[i]]->min_setup_pre_force(vflag);
}
/* ----------------------------------------------------------------------
@ -354,6 +362,16 @@ double Modify::thermo_energy()
return energy;
}
/* ----------------------------------------------------------------------
setup rRESPA pre_force call, only for relevant fixes
------------------------------------------------------------------------- */
void Modify::setup_pre_force_respa(int vflag, int ilevel)
{
for (int i = 0; i < n_pre_force; i++)
fix[list_pre_force[i]]->setup_pre_force_respa(vflag,ilevel);
}
/* ----------------------------------------------------------------------
1st half of rRESPA integrate call, only for relevant fixes
------------------------------------------------------------------------- */
@ -415,6 +433,16 @@ void Modify::min_pre_exchange()
fix[list_min_pre_exchange[i]]->min_pre_exchange();
}
/* ----------------------------------------------------------------------
minimizer pre-force call, only for relevant fixes
------------------------------------------------------------------------- */
void Modify::min_pre_force(int vflag)
{
for (int i = 0; i < n_min_pre_force; i++)
fix[list_min_pre_force[i]]->min_pre_force(vflag);
}
/* ----------------------------------------------------------------------
minimizer force adjustment call, only for relevant fixes
------------------------------------------------------------------------- */