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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-06 22:47:51 +00:00
parent f46eb9dedb
commit ef9e700545
1408 changed files with 58053 additions and 57983 deletions
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22
src/compute_ti.cpp
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@ -5,7 +5,7 @@
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
@ -34,9 +34,9 @@ enum{PAIR,TAIL,KSPACE};
/* ---------------------------------------------------------------------- */
ComputeTI::ComputeTI(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
ComputeTI::ComputeTI(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg)
{
if (narg < 4) error->all(FLERR,"Illegal compute ti command");
peflag = 1;
@ -58,7 +58,7 @@ ComputeTI::ComputeTI(LAMMPS *lmp, int narg, char **arg) :
pstyle = new char*[nterms];
for (int m = 0; m < nterms; m++) pstyle[m] = NULL;
// parse keywords
nterms = 0;
@ -121,7 +121,7 @@ void ComputeTI::init()
if (ivar1[m] < 0 || ivar2 < 0)
error->all(FLERR,"Variable name for compute ti does not exist");
if (!input->variable->equalstyle(ivar1[m]) ||
!input->variable->equalstyle(ivar2[m]))
!input->variable->equalstyle(ivar2[m]))
error->all(FLERR,"Variable for compute ti is invalid style");
if (which[m] == PAIR) {
@ -129,13 +129,13 @@ void ComputeTI::init()
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(FLERR,"Compute ti tail when pair style does not "
"compute tail corrections");
if (force->pair == NULL || force->pair->tail_flag == 0)
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(FLERR,"Compute ti kspace style does not exist");
if (force->kspace == NULL)
error->all(FLERR,"Compute ti kspace style does not exist");
}
}
}