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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
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53
src/fix_adapt.cpp
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@ -32,16 +32,13 @@ using namespace LAMMPS_NS;
enum{PAIR,KSPACE,ATOM};
enum{DIAMETER};
#define MIN(A,B) ((A) < (B)) ? (A) : (B)
#define MAX(A,B) ((A) > (B)) ? (A) : (B)
/* ---------------------------------------------------------------------- */
FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
{
if (narg < 5) error->all("Illegal fix adapt command");
if (narg < 5) error->all(FLERR,"Illegal fix adapt command");
nevery = atoi(arg[3]);
if (nevery < 0) error->all("Illegal fix adapt command");
if (nevery < 0) error->all(FLERR,"Illegal fix adapt command");
// count # of adaptations
@ -50,21 +47,21 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
int iarg = 4;
while (iarg < narg) {
if (strcmp(arg[iarg],"pair") == 0) {
if (iarg+6 > narg) error->all("Illegal fix adapt command");
if (iarg+6 > narg) error->all(FLERR,"Illegal fix adapt command");
nadapt++;
iarg += 6;
} else if (strcmp(arg[iarg],"kspace") == 0) {
if (iarg+2 > narg) error->all("Illegal fix adapt command");
if (iarg+2 > narg) error->all(FLERR,"Illegal fix adapt command");
nadapt++;
iarg += 2;
} else if (strcmp(arg[iarg],"atom") == 0) {
if (iarg+3 > narg) error->all("Illegal fix adapt command");
if (iarg+3 > narg) error->all(FLERR,"Illegal fix adapt command");
nadapt++;
iarg += 3;
} else break;
}
if (nadapt == 0) error->all("Illegal fix adapt command");
if (nadapt == 0) error->all(FLERR,"Illegal fix adapt command");
adapt = new Adapt[nadapt];
// parse keywords
@ -75,7 +72,7 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
iarg = 4;
while (iarg < narg) {
if (strcmp(arg[iarg],"pair") == 0) {
if (iarg+6 > narg) error->all("Illegal fix adapt command");
if (iarg+6 > narg) error->all(FLERR,"Illegal fix adapt command");
adapt[nadapt].which = PAIR;
int n = strlen(arg[iarg+1]) + 1;
adapt[nadapt].pstyle = new char[n];
@ -91,31 +88,31 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
n = strlen(&arg[iarg+5][2]) + 1;
adapt[nadapt].var = new char[n];
strcpy(adapt[nadapt].var,&arg[iarg+5][2]);
} else error->all("Illegal fix adapt command");
} else error->all(FLERR,"Illegal fix adapt command");
nadapt++;
iarg += 6;
} else if (strcmp(arg[iarg],"kspace") == 0) {
if (iarg+2 > narg) error->all("Illegal fix adapt command");
if (iarg+2 > narg) error->all(FLERR,"Illegal fix adapt command");
adapt[nadapt].which = KSPACE;
if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
int n = strlen(&arg[iarg+1][2]) + 1;
adapt[nadapt].var = new char[n];
strcpy(adapt[nadapt].var,&arg[iarg+1][2]);
} else error->all("Illegal fix adapt command");
} else error->all(FLERR,"Illegal fix adapt command");
nadapt++;
iarg += 2;
} else if (strcmp(arg[iarg],"atom") == 0) {
if (iarg+3 > narg) error->all("Illegal fix adapt command");
if (iarg+3 > narg) error->all(FLERR,"Illegal fix adapt command");
adapt[nadapt].which = ATOM;
if (strcmp(arg[iarg+1],"diameter") == 0) {
adapt[nadapt].aparam = DIAMETER;
diamflag = 1;
} else error->all("Illegal fix adapt command");
} else error->all(FLERR,"Illegal fix adapt command");
if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
int n = strlen(&arg[iarg+2][2]) + 1;
adapt[nadapt].var = new char[n];
strcpy(adapt[nadapt].var,&arg[iarg+2][2]);
} else error->all("Illegal fix adapt command");
} else error->all(FLERR,"Illegal fix adapt command");
nadapt++;
iarg += 3;
} else break;
@ -128,18 +125,18 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
while (iarg < narg) {
if (strcmp(arg[iarg],"reset") == 0) {
if (iarg+2 > narg) error->all("Illegal fix adapt command");
if (iarg+2 > narg) error->all(FLERR,"Illegal fix adapt command");
if (strcmp(arg[iarg+1],"no") == 0) resetflag = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) resetflag = 1;
else error->all("Illegal fix adapt command");
else error->all(FLERR,"Illegal fix adapt command");
iarg += 2;
} else if (strcmp(arg[iarg],"scale") == 0) {
if (iarg+2 > narg) error->all("Illegal fix adapt command");
if (iarg+2 > narg) error->all(FLERR,"Illegal fix adapt command");
if (strcmp(arg[iarg+1],"no") == 0) scaleflag = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) scaleflag = 1;
else error->all("Illegal fix adapt command");
else error->all(FLERR,"Illegal fix adapt command");
iarg += 2;
} else error->all("Illegal fix adapt command");
} else error->all(FLERR,"Illegal fix adapt command");
}
// allocate pair style arrays
@ -190,17 +187,17 @@ void FixAdapt::init()
ad->ivar = input->variable->find(ad->var);
if (ad->ivar < 0)
error->all("Variable name for fix adapt does not exist");
error->all(FLERR,"Variable name for fix adapt does not exist");
if (!input->variable->equalstyle(ad->ivar))
error->all("Variable for fix adapt is invalid style");
error->all(FLERR,"Variable for fix adapt is invalid style");
if (ad->which == PAIR) {
anypair = 1;
Pair *pair = force->pair_match(ad->pstyle,1);
if (pair == NULL) error->all("Fix adapt pair style does not exist");
if (pair == NULL) error->all(FLERR,"Fix adapt pair style does not exist");
void *ptr = pair->extract(ad->pparam,ad->pdim);
if (ptr == NULL) error->all("Fix adapt pair style param not supported");
if (ptr == NULL) error->all(FLERR,"Fix adapt pair style param not supported");
ad->pdim = 2;
if (ad->pdim == 0) ad->scalar = (double *) ptr;
@ -214,19 +211,19 @@ void FixAdapt::init()
for (i = ad->ilo; i <= ad->ihi; i++)
for (j = MAX(ad->jlo,i); j <= ad->jhi; j++)
if (!pair->check_ijtype(i,j,ad->pstyle))
error->all("Fix adapt type pair range is not valid for "
error->all(FLERR,"Fix adapt type pair range is not valid for "
"pair hybrid sub-style");
}
} else if (ad->which == KSPACE) {
if (force->kspace == NULL)
error->all("Fix adapt kspace style does not exist");
error->all(FLERR,"Fix adapt kspace style does not exist");
kspace_scale = (double *) force->kspace->extract("scale");
} else if (ad->which == ATOM) {
if (ad->aparam == DIAMETER) {
if (!atom->radius_flag)
error->all("Fix adapt requires atom attribute diameter");
error->all(FLERR,"Fix adapt requires atom attribute diameter");
}
}
}