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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10479 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-07-30 00:07:18 +00:00
parent 641726ecd7
commit d8b1c15247
2 changed files with 30 additions and 1 deletions
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24
src/fix_external.cpp
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@ -33,6 +33,10 @@ FixExternal::FixExternal(LAMMPS *lmp, int narg, char **arg) :
{ {
if (narg < 4) error->all(FLERR,"Illegal fix external command"); if (narg < 4) error->all(FLERR,"Illegal fix external command");
scalar_flag = 1;
global_freq = 1;
extscalar = 1;
if (strcmp(arg[3],"pf/callback") == 0) { if (strcmp(arg[3],"pf/callback") == 0) {
if (narg != 6) error->all(FLERR,"Illegal fix external command"); if (narg != 6) error->all(FLERR,"Illegal fix external command");
mode = PF_CALLBACK; mode = PF_CALLBACK;
@ -55,6 +59,8 @@ FixExternal::FixExternal(LAMMPS *lmp, int narg, char **arg) :
fexternal = NULL; fexternal = NULL;
grow_arrays(atom->nmax); grow_arrays(atom->nmax);
atom->add_callback(0); atom->add_callback(0);
user_energy = 0.0;
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -75,6 +81,7 @@ int FixExternal::setmask()
int mask = 0; int mask = 0;
if (mode == PF_CALLBACK || mode == PF_ARRAY) { if (mode == PF_CALLBACK || mode == PF_ARRAY) {
mask |= POST_FORCE; mask |= POST_FORCE;
mask |= THERMO_ENERGY;
mask |= MIN_POST_FORCE; mask |= MIN_POST_FORCE;
} }
return mask; return mask;
@ -138,6 +145,23 @@ void FixExternal::min_post_force(int vflag)
post_force(vflag); post_force(vflag);
} }
/* ---------------------------------------------------------------------- */
void FixExternal::set_energy(double eng)
{
user_energy = eng;
}
/* ----------------------------------------------------------------------
potential energy of added force
up to user to set it via set_energy()
------------------------------------------------------------------------- */
double FixExternal::compute_scalar()
{
return user_energy;
}
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
memory usage of local atom-based array memory usage of local atom-based array
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */

7
src/fix_external.h
View File

@ -26,6 +26,8 @@ namespace LAMMPS_NS {
class FixExternal : public Fix { class FixExternal : public Fix {
public: public:
double **fexternal;
FixExternal(class LAMMPS *, int, char **); FixExternal(class LAMMPS *, int, char **);
~FixExternal(); ~FixExternal();
int setmask(); int setmask();
@ -34,6 +36,9 @@ class FixExternal : public Fix {
void min_setup(int); void min_setup(int);
void post_force(int); void post_force(int);
void min_post_force(int); void min_post_force(int);
double compute_scalar();
void set_energy(double eng);
double memory_usage(); double memory_usage();
void grow_arrays(int); void grow_arrays(int);
@ -48,7 +53,7 @@ class FixExternal : public Fix {
int mode,ncall,napply; int mode,ncall,napply;
FnPtr callback; FnPtr callback;
void *ptr_caller; void *ptr_caller;
double **fexternal; double user_energy;
}; };
} }