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:
athomps 2011-11-16 18:33:03 +00:00
parent c0cface394
commit 8fb28ae020
1 changed files with 16 additions and 19 deletions

View File

@ -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;