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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10103 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-06-27 20:02:55 +00:00
parent 0d6f0c69fd
commit 2dbe3f80a2
121 changed files with 588 additions and 585 deletions
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18
src/USER-MISC/pair_list.cpp
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@ -212,7 +212,7 @@ void PairList::settings(int narg, char **arg)
if (narg < 2)
error->all(FLERR,"Illegal pair_style command");
cut_global = force->numeric(arg[1]);
cut_global = force->numeric(FLERR,arg[1]);
if (narg > 2) {
if (strcmp(arg[2],"nocheck") == 0) check_flag = 0;
if (strcmp(arg[2],"check") == 0) check_flag = 1;
@ -267,12 +267,12 @@ void PairList::settings(int narg, char **arg)
ptr = strtok(NULL," \t\n\r\f");
if ((ptr == NULL) || (*ptr == '#'))
error->all(FLERR,"Incorrectly formatted harmonic pair parameters");
par.parm.harm.k = force->numeric(ptr);
par.parm.harm.k = force->numeric(FLERR,ptr);
ptr = strtok(NULL," \t\n\r\f");
if ((ptr == NULL) || (*ptr == '#'))
error->all(FLERR,"Incorrectly formatted harmonic pair parameters");
par.parm.harm.r0 = force->numeric(ptr);
par.parm.harm.r0 = force->numeric(FLERR,ptr);
++nharm;
@ -283,17 +283,17 @@ void PairList::settings(int narg, char **arg)
ptr = strtok(NULL," \t\n\r\f");
if (!ptr)
error->all(FLERR,"Incorrectly formatted morse pair parameters");
par.parm.morse.d0 = force->numeric(ptr);
par.parm.morse.d0 = force->numeric(FLERR,ptr);
ptr = strtok(NULL," \t\n\r\f");
if (!ptr)
error->all(FLERR,"Incorrectly formatted morse pair parameters");
par.parm.morse.alpha = force->numeric(ptr);
par.parm.morse.alpha = force->numeric(FLERR,ptr);
ptr = strtok(NULL," \t\n\r\f");
if (!ptr)
error->all(FLERR,"Incorrectly formatted morse pair parameters");
par.parm.morse.r0 = force->numeric(ptr);
par.parm.morse.r0 = force->numeric(FLERR,ptr);
++nmorse;
@ -304,12 +304,12 @@ void PairList::settings(int narg, char **arg)
ptr = strtok(NULL," \t\n\r\f");
if (!ptr)
error->all(FLERR,"Incorrectly formatted 12-6 LJ pair parameters");
par.parm.lj126.epsilon = force->numeric(ptr);
par.parm.lj126.epsilon = force->numeric(FLERR,ptr);
ptr = strtok(NULL," \t\n\r\f");
if (!ptr)
error->all(FLERR,"Incorrectly formatted 12-6 LJ pair parameters");
par.parm.lj126.sigma = force->numeric(ptr);
par.parm.lj126.sigma = force->numeric(FLERR,ptr);
++nlj126;
@ -320,7 +320,7 @@ void PairList::settings(int narg, char **arg)
// optional cutoff parameter. if not specified use global value
ptr = strtok(NULL," \t\n\r\f");
if ((ptr != NULL) && (*ptr != '#')) {
double cut = force->numeric(ptr);
double cut = force->numeric(FLERR,ptr);
par.cutsq = cut*cut;
} else {
par.cutsq = cut_global*cut_global;