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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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22
src/compute_ti.cpp
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@ -37,7 +37,7 @@ enum{PAIR,TAIL,KSPACE};
ComputeTI::ComputeTI(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg < 4) error->all("Illegal compute ti command");
if (narg < 4) error->all(FLERR,"Illegal compute ti command");
peflag = 1;
scalar_flag = 1;
@ -47,7 +47,7 @@ ComputeTI::ComputeTI(LAMMPS *lmp, int narg, char **arg) :
// terms come in triplets
nterms = (narg-3) / 3;
if (narg != 3*nterms + 3) error->all("Illegal compute ti command");
if (narg != 3*nterms + 3) error->all(FLERR,"Illegal compute ti command");
which = new int[nterms];
ivar1 = new int[nterms];
@ -65,7 +65,7 @@ ComputeTI::ComputeTI(LAMMPS *lmp, int narg, char **arg) :
int iarg = 3;
while (iarg < narg) {
if (iarg+3 > narg) error->all("Illegal compute ti command");
if (iarg+3 > narg) error->all(FLERR,"Illegal compute ti command");
if (strcmp(arg[iarg],"kspace") == 0) which[nterms] = KSPACE;
else if (strcmp(arg[iarg],"tail") == 0) which[nterms] = TAIL;
else {
@ -79,12 +79,12 @@ ComputeTI::ComputeTI(LAMMPS *lmp, int narg, char **arg) :
int n = strlen(&arg[iarg+1][2]) + 1;
var1[nterms] = new char[n];
strcpy(var1[nterms],&arg[iarg+1][2]);
} else error->all("Illegal compute ti command");
} else error->all(FLERR,"Illegal compute ti command");
if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
int n = strlen(&arg[iarg+2][2]) + 1;
var2[nterms] = new char[n];
strcpy(var2[nterms],&arg[iarg+2][2]);
} else error->all("Illegal compute ti command");
} else error->all(FLERR,"Illegal compute ti command");
nterms++;
iarg += 3;
@ -119,23 +119,23 @@ void ComputeTI::init()
ivar1[m] = input->variable->find(var1[m]);
ivar2[m] = input->variable->find(var2[m]);
if (ivar1[m] < 0 || ivar2 < 0)
error->all("Variable name for compute ti does not exist");
error->all(FLERR,"Variable name for compute ti does not exist");
if (!input->variable->equalstyle(ivar1[m]) ||
!input->variable->equalstyle(ivar2[m]))
error->all("Variable for compute ti is invalid style");
error->all(FLERR,"Variable for compute ti is invalid style");
if (which[m] == PAIR) {
pptr[m] = force->pair_match(pstyle[m],1);
if (pptr[m] == NULL) error->all("Compute ti pair style does not exist");
if (pptr[m] == NULL) error->all(FLERR,"Compute ti pair style does not exist");
} else if (which[m] == TAIL) {
if (force->pair == NULL || force->pair->tail_flag == 0)
error->all("Compute ti tail when pair style does not "
error->all(FLERR,"Compute ti tail when pair style does not "
"compute tail corrections");
} else if (which[m] == KSPACE) {
if (force->kspace == NULL)
error->all("Compute ti kspace style does not exist");
error->all(FLERR,"Compute ti kspace style does not exist");
}
}
}
@ -148,7 +148,7 @@ double ComputeTI::compute_scalar()
invoked_scalar = update->ntimestep;
if (update->eflag_global != invoked_scalar)
error->all("Energy was not tallied on needed timestep");
error->all(FLERR,"Energy was not tallied on needed timestep");
double dUdl = 0.0;