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save diameter and charge scale for restart. Need a switch te default values to 1 during init

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This commit is contained in:
Jibril B. Coulibaly
2020-05-22 14:04:51 -05:00
parent 03419b398a
commit 1add74b8f7
2 changed files with 33 additions and 2 deletions
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33
src/fix_adapt.cpp
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@ -50,6 +50,7 @@ nadapt(0), id_fix_diam(NULL), id_fix_chg(NULL), adapt(NULL)
dynamic_group_allow = 1;
create_attribute = 1;
restart_global = 1;
// count # of adaptations
@ -435,12 +436,12 @@ void FixAdapt::init()
error->all(FLERR,"Fix adapt requires atom attribute mass");
if (discflag && domain->dimension!=2)
error->all(FLERR,"Fix adapt requires 2d simulation");
if(scaleflag) diam_scale = 1.0;
diam_scale = 1.0; // Here I would like if(!restart_reset) diam_scale = 1.0;
}
if (ad->aparam == CHARGE) {
if (!atom->q_flag)
error->all(FLERR,"Fix adapt requires atom attribute charge");
if(scaleflag) chg_scale = 1.0;
chg_scale = 1.0; // Same here, default to 1 when fix is no restarted
}
}
}
@ -478,6 +479,8 @@ void FixAdapt::init()
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
if(restart_reset) restart_reset = 0;
}
/* ---------------------------------------------------------------------- */
@ -715,3 +718,29 @@ void FixAdapt::set_arrays(int i)
if (fix_diam) fix_diam->vstore[i] = atom->radius[i];
if (fix_chg) fix_chg->vstore[i] = atom->q[i];
}
/* ----------------------------------------------------------------------
write scale factors for diameter and charge to restart file
------------------------------------------------------------------------- */
void FixAdapt::write_restart(FILE *fp)
{
int size = 2*sizeof(double);
fwrite(&size,sizeof(int),1,fp);
fwrite(&diam_scale,sizeof(double),1,fp);
fwrite(&chg_scale,sizeof(double),1,fp);
}
/* ----------------------------------------------------------------------
use scale factors from restart file to restart the Fix
------------------------------------------------------------------------- */
void FixAdapt::restart(char *buf)
{
double *dbuf = (double *) buf;
diam_scale = dbuf[0];
chg_scale = dbuf[1];
}

2
src/fix_adapt.h
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@ -40,6 +40,8 @@ class FixAdapt : public Fix {
void setup_pre_force_respa(int,int);
void pre_force_respa(int,int,int);
void set_arrays(int);
void write_restart(FILE *);
void restart(char *);
private:
int nadapt,resetflag,scaleflag;