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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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20
src/USER-MISC/fix_smd.cpp
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@ -57,20 +57,20 @@ FixSMD::FixSMD(LAMMPS *lmp, int narg, char **arg) :
int argoffs=3;
if (strcmp(arg[argoffs],"cvel") == 0) {
if (narg < argoffs+3) error->all("Illegal fix smd command");
if (narg < argoffs+3) error->all(FLERR,"Illegal fix smd command");
styleflag |= SMD_CVEL;
k_smd = atof(arg[argoffs+1]);
v_smd = atof(arg[argoffs+2]); // to be multiplied by update->dt when used.
argoffs += 3;
} else if (strcmp(arg[argoffs],"cfor") == 0) {
if (narg < argoffs+2) error->all("Illegal fix smd command");
if (narg < argoffs+2) error->all(FLERR,"Illegal fix smd command");
styleflag |= SMD_CFOR;
f_smd = atof(arg[argoffs+1]);
argoffs += 2;
} else error->all("Illegal fix smd command");
} else error->all(FLERR,"Illegal fix smd command");
if (strcmp(arg[argoffs],"tether") == 0) {
if (narg < argoffs+5) error->all("Illegal fix smd command");
if (narg < argoffs+5) error->all(FLERR,"Illegal fix smd command");
styleflag |= SMD_TETHER;
if (strcmp(arg[argoffs+1],"NULL") == 0) xflag = 0;
else xc = atof(arg[argoffs+1]);
@ -79,16 +79,16 @@ FixSMD::FixSMD(LAMMPS *lmp, int narg, char **arg) :
if (strcmp(arg[argoffs+3],"NULL") == 0) zflag = 0;
else zc = atof(arg[argoffs+3]);
r0 = atof(arg[argoffs+4]);
if (r0 < 0) error->all("R0 < 0 for fix smd command");
if (r0 < 0) error->all(FLERR,"R0 < 0 for fix smd command");
argoffs += 5;
} else if (strcmp(arg[argoffs],"couple") == 0) {
if (narg < argoffs+6) error->all("Illegal fix smd command");
if (narg < argoffs+6) error->all(FLERR,"Illegal fix smd command");
styleflag |= SMD_COUPLE;
igroup2 = group->find(arg[argoffs+1]);
if (igroup2 == -1)
error->all("Could not find fix smd couple group ID");
error->all(FLERR,"Could not find fix smd couple group ID");
if (igroup2 == igroup)
error->all("Two groups cannot be the same in fix smd couple");
error->all(FLERR,"Two groups cannot be the same in fix smd couple");
group2bit = group->bitmask[igroup2];
if (strcmp(arg[argoffs+2],"NULL") == 0) xflag = 0;
@ -102,9 +102,9 @@ FixSMD::FixSMD(LAMMPS *lmp, int narg, char **arg) :
else zc = atof(arg[argoffs+4]);
r0 = atof(arg[argoffs+5]);
if (r0 < 0) error->all("R0 < 0 for fix smd command");
if (r0 < 0) error->all(FLERR,"R0 < 0 for fix smd command");
argoffs +=6;
} else error->all("Illegal fix smd command");
} else error->all(FLERR,"Illegal fix smd command");
force_flag = 0;
ftotal[0] = ftotal[1] = ftotal[2] = 0.0;