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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8855 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-10-02 16:36:24 +00:00
parent 157d510873
commit 953061d658
18 changed files with 64 additions and 4389 deletions
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26
src/kspace.cpp
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@ -38,6 +38,11 @@ KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
order = 5;
gridflag = 0;
gewaldflag = 0;
order_6 = 5;
gridflag_6 = 0;
gewaldflag_6 = 0;
slabflag = 0;
differentiation_flag = 0;
slab_volfactor = 1;
@ -272,12 +277,23 @@ void KSpace::modify_params(int narg, char **arg)
if (nx_pppm == 0 && ny_pppm == 0 && nz_pppm == 0) gridflag = 0;
else gridflag = 1;
iarg += 4;
} else if (strcmp(arg[iarg],"mesh/disp") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal kspace_modify command");
nx_pppm_6 = atoi(arg[iarg+1]);
ny_pppm_6 = atoi(arg[iarg+2]);
nz_pppm_6 = atoi(arg[iarg+3]);
if (nx_pppm_6 == 0 || ny_pppm_6 == 0 || nz_pppm_6 == 0) gridflag_6 = 0;
else gridflag_6 = 1;
iarg += 4;
} else if (strcmp(arg[iarg],"order") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
order = atoi(arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"splitorder") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
} else if (strcmp(arg[iarg],"order/disp") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
order_6 = atoi(arg[iarg+1]);
} else if (strcmp(arg[iarg],"order/split") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
split_order = atoi(arg[iarg+1]);
if (split_order < 2 || split_order > 6)
error->all(FLERR,"Illegal kspace_modify command");
@ -292,6 +308,12 @@ void KSpace::modify_params(int narg, char **arg)
if (g_ewald == 0.0) gewaldflag = 0;
else gewaldflag = 1;
iarg += 2;
} else if (strcmp(arg[iarg],"gewald/disp") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
g_ewald_6 = atof(arg[iarg+1]);
if (g_ewald_6 == 0.0) gewaldflag_6 = 0;
else gewaldflag_6 = 1;
iarg += 2;
} else if (strcmp(arg[iarg],"slab") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
if (strcmp(arg[iarg+1],"nozforce") == 0) {