ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

prepare fix wall argument parser to support wall/lepton and wall/table

Browse Source
This commit is contained in:
Axel Kohlmeyer
2023-02-22 10:09:29 -05:00
parent 2542778fa8
commit 1411d48d9e
2 changed files with 50 additions and 30 deletions
Download Patch File Download Diff File Expand all files Collapse all files

76
src/fix_wall.cpp
View File

@ -53,14 +53,21 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
fldflag = 0; fldflag = 0;
int pbcflag = 0; int pbcflag = 0;
for (int i = 0; i < 6; i++) xstr[i] = estr[i] = sstr[i] = nullptr; for (int i = 0; i < 6; i++) xstr[i] = estr[i] = sstr[i] = lstr[i] = tstr[i] = nullptr;
int iarg = 3; int iarg = 3;
tabfile = nullptr;
if (utils::strmatch(style, "^wall/table")) {
if (iarg + 1 > narg) error->all(FLERR, "Missing argument for fix {} command", style);
tabfile = arg[iarg];
++iarg;
}
while (iarg < narg) { while (iarg < narg) {
if ((strcmp(arg[iarg],"xlo") == 0) || (strcmp(arg[iarg],"xhi") == 0) || if ((strcmp(arg[iarg],"xlo") == 0) || (strcmp(arg[iarg],"xhi") == 0) ||
(strcmp(arg[iarg],"ylo") == 0) || (strcmp(arg[iarg],"yhi") == 0) || (strcmp(arg[iarg],"ylo") == 0) || (strcmp(arg[iarg],"yhi") == 0) ||
(strcmp(arg[iarg],"zlo") == 0) || (strcmp(arg[iarg],"zhi") == 0)) { (strcmp(arg[iarg],"zlo") == 0) || (strcmp(arg[iarg],"zhi") == 0)) {
if (iarg+5 > narg) error->all(FLERR,"Illegal fix wall command"); if (iarg + 4 > narg) error->all(FLERR, "Missing argument for fix {} command", style);
int newwall; int newwall;
if (strcmp(arg[iarg],"xlo") == 0) newwall = XLO; if (strcmp(arg[iarg],"xlo") == 0) newwall = XLO;
@ -89,37 +96,50 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
coord0[nwall] = utils::numeric(FLERR,arg[iarg+1],false,lmp); coord0[nwall] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
} }
if (utils::strmatch(arg[iarg+2],"^v_")) { if (utils::strmatch(style, "^wall/lepton")) {
estr[nwall] = utils::strdup(arg[iarg+2]+2); lstr[nwall] = utils::strdup(arg[iarg + 2]);
estyle[nwall] = VARIABLE; cutoff[nwall] = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
nwall++;
iarg += 4;
} else if (utils::strmatch(style, "^wall/table")) {
tstr[nwall] = utils::strdup(arg[iarg + 2]);
cutoff[nwall] = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
nwall++;
iarg += 4;
} else { } else {
epsilon[nwall] = utils::numeric(FLERR,arg[iarg+2],false,lmp); if (iarg + 5 > narg) error->all(FLERR, "Missing argument for fix {} command", style);
estyle[nwall] = CONSTANT;
}
if (utils::strmatch(style,"^wall/morse")) { if (utils::strmatch(arg[iarg + 2], "^v_")) {
if (utils::strmatch(arg[iarg+3],"^v_")) { estr[nwall] = utils::strdup(arg[iarg + 2] + 2);
astr[nwall] = utils::strdup(arg[iarg+3]+2); estyle[nwall] = VARIABLE;
astyle[nwall] = VARIABLE;
} else { } else {
alpha[nwall] = utils::numeric(FLERR,arg[iarg+3],false,lmp); epsilon[nwall] = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
astyle[nwall] = CONSTANT; estyle[nwall] = CONSTANT;
} }
++iarg;
if (utils::strmatch(style, "^wall/morse")) {
if (utils::strmatch(arg[iarg + 3], "^v_")) {
astr[nwall] = utils::strdup(arg[iarg + 3] + 2);
astyle[nwall] = VARIABLE;
} else {
alpha[nwall] = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
astyle[nwall] = CONSTANT;
}
++iarg;
}
if (utils::strmatch(arg[iarg + 3], "^v_")) {
sstr[nwall] = utils::strdup(arg[iarg + 3] + 2);
sstyle[nwall] = VARIABLE;
} else {
sigma[nwall] = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
sstyle[nwall] = CONSTANT;
}
cutoff[nwall] = utils::numeric(FLERR, arg[iarg + 4], false, lmp);
nwall++;
iarg += 5;
} }
} else if (strcmp(arg[iarg], "units") == 0) {
if (utils::strmatch(arg[iarg+3],"^v_")) {
sstr[nwall] = utils::strdup(arg[iarg+3]+2);
sstyle[nwall] = VARIABLE;
} else {
sigma[nwall] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
sstyle[nwall] = CONSTANT;
}
cutoff[nwall] = utils::numeric(FLERR,arg[iarg+4],false,lmp);
nwall++;
iarg += 5;
} else if (strcmp(arg[iarg],"units") == 0) { } else if (strcmp(arg[iarg],"units") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix wall command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix wall command");
if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0; if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0;

4
src/fix_wall.h
View File

@ -50,8 +50,8 @@ class FixWall : public Fix {
double xscale, yscale, zscale; double xscale, yscale, zscale;
int estyle[6], sstyle[6], astyle[6], wstyle[6]; int estyle[6], sstyle[6], astyle[6], wstyle[6];
int eindex[6], sindex[6]; int eindex[6], sindex[6];
char *estr[6], *sstr[6], *astr[6]; char *estr[6], *sstr[6], *astr[6], *lstr[6], *tstr[6], *tabfile;
int varflag; // 1 if any wall position,epsilon,sigma is a var int varflag; // 1 if any wall position,epsilon,sigma is a variable
int eflag; // per-wall flag for energy summation int eflag; // per-wall flag for energy summation
int ilevel_respa; int ilevel_respa;
int fldflag; int fldflag;