forked from lijiext/lammps
Modified error messages
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7230 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
parent
c0cface394
commit
8fb28ae020
src/SHOCK
|
@ -43,6 +43,8 @@ FixAppendAtoms::FixAppendAtoms(LAMMPS *lmp, int narg, char **arg) :
|
|||
|
||||
if (narg < 4) error->all(FLERR,"Illegal fix append_atoms command");
|
||||
|
||||
// default settings
|
||||
|
||||
scaleflag = 1;
|
||||
spatflag=0;
|
||||
xloflag = xhiflag = yloflag = yhiflag = zloflag = zhiflag = 0;
|
||||
|
@ -65,42 +67,36 @@ FixAppendAtoms::FixAppendAtoms(LAMMPS *lmp, int narg, char **arg) :
|
|||
xloflag = 1;
|
||||
iarg++;
|
||||
if (domain->boundary[0][0] != 3)
|
||||
error->all(FLERR,
|
||||
"Must shrink-wrap with minimum the append boundary");
|
||||
error->all(FLERR,"Append boundary must be shrink/minimum");
|
||||
} else if (strcmp(arg[iarg],"xhi") == 0) {
|
||||
error->all(FLERR,"Only zhi currently implemented for append_atom");
|
||||
xhiflag = 1;
|
||||
iarg++;
|
||||
if (domain->boundary[0][1] != 3)
|
||||
error->all(FLERR,
|
||||
"Must shrink-wrap with minimum the append boundary");
|
||||
error->all(FLERR,"Append boundary must be shrink/minimum");
|
||||
} else if (strcmp(arg[iarg],"ylo") == 0) {
|
||||
error->all(FLERR,"Only zhi currently implemented for append_atom");
|
||||
yloflag = 1;
|
||||
iarg++;
|
||||
if (domain->boundary[1][0] != 3)
|
||||
error->all(FLERR,
|
||||
"Must shrink-wrap with minimum the append boundary");
|
||||
error->all(FLERR,"Append boundary must be shrink/minimum");
|
||||
} else if (strcmp(arg[iarg],"yhi") == 0) {
|
||||
error->all(FLERR,"Only zhi currently implemented for append_atom");
|
||||
yhiflag = 1;
|
||||
iarg++;
|
||||
if (domain->boundary[1][1] != 3)
|
||||
error->all(FLERR,
|
||||
"Must shrink-wrap with minimum the append boundary");
|
||||
error->all(FLERR,"Append boundary must be shrink/minimum");
|
||||
} else if (strcmp(arg[iarg],"zlo") == 0) {
|
||||
error->all(FLERR,"Only zhi currently implemented for append_atom");
|
||||
zloflag = 1;
|
||||
iarg++;
|
||||
if (domain->boundary[2][0] != 3)
|
||||
error->all(FLERR,
|
||||
"Must shrink-wrap with minimum the append boundary");
|
||||
if (domain->boundary[2][0] != 3)
|
||||
error->all(FLERR,"Append boundary must be shrink/minimum");
|
||||
} else if (strcmp(arg[iarg],"zhi") == 0) {
|
||||
zhiflag = 1;
|
||||
iarg++;
|
||||
if (domain->boundary[2][1] != 3)
|
||||
error->all(FLERR,
|
||||
"Must shrink-wrap with minimum the append boundary");
|
||||
error->all(FLERR,"Append boundary must be shrink/minimum");
|
||||
} else if (strcmp(arg[iarg],"freq") == 0) {
|
||||
if (iarg+2 > narg) error->all(FLERR,"Illegal fix append_atoms command");
|
||||
freq = atoi(arg[iarg+1]);
|
||||
|
@ -120,7 +116,6 @@ FixAppendAtoms::FixAppendAtoms(LAMMPS *lmp, int narg, char **arg) :
|
|||
strcpy(spatialid,suffix);
|
||||
delete [] suffix;
|
||||
iarg += 3;
|
||||
// NEED TO CHECK TO MAKE SURE FIX IS AN AVE/SPATIAL
|
||||
} else if (strcmp(arg[iarg],"size") == 0) {
|
||||
if (iarg+2 > narg) error->all(FLERR,"Illegal fix append_atoms command");
|
||||
size = atof(arg[iarg+1]);
|
||||
|
@ -259,9 +254,7 @@ int FixAppendAtoms::get_spatial()
|
|||
val[loop] = fix->compute_vector(2*loop+1);
|
||||
}
|
||||
|
||||
// Always ignor the first and last
|
||||
// SHOULD HAVE A MEMORY OF MIN AND MAX ENERGY
|
||||
// CAPTURE BINSIZE FROM SPATIAL
|
||||
// Always ignore the first and last
|
||||
|
||||
double binsize = 2.0;
|
||||
double min_energy=0.0;
|
||||
|
@ -361,7 +354,9 @@ void FixAppendAtoms::post_force(int vflag)
|
|||
double ftm2v = force->ftm2v;
|
||||
|
||||
for (int i = 0; i < nlocal; i++) {
|
||||
// SET TEMP AHEAD OF SHOCK
|
||||
|
||||
// set temp ahead of shock
|
||||
|
||||
if (tempflag && x[i][2] >= domain->boxhi[2] - t_extent ) {
|
||||
gamma1 = -rmass[i] / t_period / ftm2v;
|
||||
gamma2 = sqrt(rmass[i]) * sqrt(24.0*boltz/t_period/dt/mvv2e) / ftm2v;
|
||||
|
@ -370,7 +365,9 @@ void FixAppendAtoms::post_force(int vflag)
|
|||
f[i][1] += gamma1*v[i][1] + gamma2*(randomt->uniform()-0.5);
|
||||
f[i][2] += gamma1*v[i][2] + gamma2*(randomt->uniform()-0.5);
|
||||
}
|
||||
// FREEZE ATOMS AT BOUNDARY
|
||||
|
||||
// freeze atoms at boundary
|
||||
|
||||
if (x[i][2] >= domain->boxhi[2] - size) {
|
||||
f[i][0] = 0.0;
|
||||
f[i][1] = 0.0;
|
||||
|
|
Loading…
Reference in New Issue