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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10160 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2013-06-28 19:00:58 +00:00
parent fcc992d386
commit aa33af4032
94 changed files with 638 additions and 590 deletions
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28
src/fix_box_relax.cpp
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@ -89,7 +89,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
if (strcmp(arg[iarg],"iso") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
pcouple = XYZ;
p_target[0] = p_target[1] = p_target[2] = atof(arg[iarg+1]);
p_target[0] = p_target[1] = p_target[2] = force->numeric(FLERR,arg[iarg+1]);
p_flag[0] = p_flag[1] = p_flag[2] = 1;
if (dimension == 2) {
p_target[2] = 0.0;
@ -99,7 +99,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"aniso") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
pcouple = NONE;
p_target[0] = p_target[1] = p_target[2] = atof(arg[iarg+1]);
p_target[0] = p_target[1] = p_target[2] = force->numeric(FLERR,arg[iarg+1]);
p_flag[0] = p_flag[1] = p_flag[2] = 1;
if (dimension == 2) {
p_target[2] = 0.0;
@ -110,7 +110,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
pcouple = NONE;
scalexy = scalexz = scaleyz = 0;
p_target[0] = p_target[1] = p_target[2] = atof(arg[iarg+1]);
p_target[0] = p_target[1] = p_target[2] = force->numeric(FLERR,arg[iarg+1]);
p_flag[0] = p_flag[1] = p_flag[2] = 1;
p_target[3] = p_target[4] = p_target[5] = 0.0;
p_flag[3] = p_flag[4] = p_flag[5] = 1;
@ -122,19 +122,19 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"x") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
p_target[0] = atof(arg[iarg+1]);
p_target[0] = force->numeric(FLERR,arg[iarg+1]);
p_flag[0] = 1;
deviatoric_flag = 1;
iarg += 2;
} else if (strcmp(arg[iarg],"y") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
p_target[1] = atof(arg[iarg+1]);
p_target[1] = force->numeric(FLERR,arg[iarg+1]);
p_flag[1] = 1;
deviatoric_flag = 1;
iarg += 2;
} else if (strcmp(arg[iarg],"z") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
p_target[2] = atof(arg[iarg+1]);
p_target[2] = force->numeric(FLERR,arg[iarg+1]);
p_flag[2] = 1;
deviatoric_flag = 1;
iarg += 2;
@ -143,7 +143,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"yz") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
p_target[3] = atof(arg[iarg+1]);
p_target[3] = force->numeric(FLERR,arg[iarg+1]);
p_flag[3] = 1;
deviatoric_flag = 1;
scaleyz = 0;
@ -152,7 +152,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Invalid fix box/relax command for a 2d simulation");
} else if (strcmp(arg[iarg],"xz") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
p_target[4] = atof(arg[iarg+1]);
p_target[4] = force->numeric(FLERR,arg[iarg+1]);
p_flag[4] = 1;
deviatoric_flag = 1;
scalexz = 0;
@ -161,7 +161,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Invalid fix box/relax command for a 2d simulation");
} else if (strcmp(arg[iarg],"xy") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
p_target[5] = atof(arg[iarg+1]);
p_target[5] = force->numeric(FLERR,arg[iarg+1]);
p_flag[5] = 1;
deviatoric_flag = 1;
scalexy = 0;
@ -185,11 +185,11 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
iarg += 2;
} else if (strcmp(arg[iarg],"vmax") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
vmax = atof(arg[iarg+1]);
vmax = force->numeric(FLERR,arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"nreset") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
nreset_h0 = atoi(arg[iarg+1]);
nreset_h0 = force->inumeric(FLERR,arg[iarg+1]);
if (nreset_h0 < 0) error->all(FLERR,"Illegal fix box/relax command");
iarg += 2;
} else if (strcmp(arg[iarg],"scalexy") == 0) {
@ -212,9 +212,9 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
iarg += 2;
} else if (strcmp(arg[iarg],"fixedpoint") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix box/relax command");
fixedpoint[0] = atof(arg[iarg+1]);
fixedpoint[1] = atof(arg[iarg+2]);
fixedpoint[2] = atof(arg[iarg+3]);
fixedpoint[0] = force->numeric(FLERR,arg[iarg+1]);
fixedpoint[1] = force->numeric(FLERR,arg[iarg+2]);
fixedpoint[2] = force->numeric(FLERR,arg[iarg+3]);
iarg += 4;
} else error->all(FLERR,"Illegal fix box/relax command");
}