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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10161 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-06-28 19:06:37 +00:00
parent aa33af4032
commit f37ae6cb74
48 changed files with 283 additions and 312 deletions
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23
src/USER-MISC/fix_smd.cpp
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@ -26,6 +26,7 @@
#include "respa.h"
#include "domain.h"
#include "error.h"
#include "force.h"
#include "group.h"
using namespace LAMMPS_NS;
@ -60,13 +61,13 @@ FixSMD::FixSMD(LAMMPS *lmp, int narg, char **arg) :
if (strcmp(arg[argoffs],"cvel") == 0) {
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.
k_smd = force->numeric(FLERR,arg[argoffs+1]);
v_smd = force->numeric(FLERR,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(FLERR,"Illegal fix smd command");
styleflag |= SMD_CFOR;
f_smd = atof(arg[argoffs+1]);
f_smd = force->numeric(FLERR,arg[argoffs+1]);
argoffs += 2;
} else error->all(FLERR,"Illegal fix smd command");
@ -74,12 +75,12 @@ FixSMD::FixSMD(LAMMPS *lmp, int narg, char **arg) :
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]);
else xc = force->numeric(FLERR,arg[argoffs+1]);
if (strcmp(arg[argoffs+2],"NULL") == 0) yflag = 0;
else yc = atof(arg[argoffs+2]);
else yc = force->numeric(FLERR,arg[argoffs+2]);
if (strcmp(arg[argoffs+3],"NULL") == 0) zflag = 0;
else zc = atof(arg[argoffs+3]);
r0 = atof(arg[argoffs+4]);
else zc = force->numeric(FLERR,arg[argoffs+3]);
r0 = force->numeric(FLERR,arg[argoffs+4]);
if (r0 < 0) error->all(FLERR,"R0 < 0 for fix smd command");
argoffs += 5;
} else if (strcmp(arg[argoffs],"couple") == 0) {
@ -94,15 +95,15 @@ FixSMD::FixSMD(LAMMPS *lmp, int narg, char **arg) :
if (strcmp(arg[argoffs+2],"NULL") == 0) xflag = 0;
else if (strcmp(arg[argoffs+2],"auto") == 0) styleflag |= SMD_AUTOX;
else xc = atof(arg[argoffs+2]);
else xc = force->numeric(FLERR,arg[argoffs+2]);
if (strcmp(arg[argoffs+3],"NULL") == 0) yflag = 0;
else if (strcmp(arg[argoffs+3],"auto") == 0) styleflag |= SMD_AUTOY;
else yc = atof(arg[argoffs+3]);
else yc = force->numeric(FLERR,arg[argoffs+3]);
if (strcmp(arg[argoffs+4],"NULL") == 0) zflag = 0;
else if (strcmp(arg[argoffs+4],"auto") == 0) styleflag |= SMD_AUTOZ;
else zc = atof(arg[argoffs+4]);
else zc = force->numeric(FLERR,arg[argoffs+4]);
r0 = atof(arg[argoffs+5]);
r0 = force->numeric(FLERR,arg[argoffs+5]);
if (r0 < 0) error->all(FLERR,"R0 < 0 for fix smd command");
argoffs +=6;
} else error->all(FLERR,"Illegal fix smd command");