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Final changes to fix_box_relax and fix_nh

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3961 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2010-04-07 18:34:00 +00:00
parent 28bbe502e5
commit 20cfa91d13
3 changed files with 57 additions and 47 deletions
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40
src/fix_box_relax.cpp
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@ -44,7 +44,7 @@ enum{ISO,ANISO,TRICLINIC};
FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg < 4) error->all("Illegal fix box/relax command");
if (narg < 5) error->all("Illegal fix box/relax command");
scalar_flag = 1;
extscalar = 1;
@ -62,6 +62,8 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
p_target[0] = p_target[1] = p_target[2] =
p_target[3] = p_target[4] = p_target[5] = 0.0;
p_flag[0] = p_flag[1] = p_flag[2] =
p_flag[3] = p_flag[4] = p_flag[5] = 0;
// process keywords
@ -71,7 +73,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
while (iarg < narg) {
if (strcmp(arg[iarg],"iso") == 0) {
if (iarg+4 > narg) error->all("Illegal fix box/relax command");
if (iarg+2 > narg) error->all("Illegal fix box/relax command");
pcouple = XYZ;
p_target[0] = p_target[1] = p_target[2] = atof(arg[iarg+1]);
p_flag[0] = p_flag[1] = p_flag[2] = 1;
@ -79,9 +81,9 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
p_target[2] = 0.0;
p_flag[2] = 0;
}
iarg += 4;
iarg += 2;
} else if (strcmp(arg[iarg],"aniso") == 0) {
if (iarg+4 > narg) error->all("Illegal fix box/relax command");
if (iarg+2 > narg) error->all("Illegal fix box/relax command");
pcouple = NONE;
p_target[0] = p_target[1] = p_target[2] = atof(arg[iarg+1]);
p_flag[0] = p_flag[1] = p_flag[2] = 1;
@ -89,9 +91,9 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
p_target[2] = 0.0;
p_flag[2] = 0;
}
iarg += 4;
iarg += 2;
} else if (strcmp(arg[iarg],"tri") == 0) {
if (iarg+4 > narg) error->all("Illegal fix box/relax command");
if (iarg+2 > narg) error->all("Illegal fix box/relax command");
pcouple = NONE;
p_target[0] = p_target[1] = p_target[2] = atof(arg[iarg+1]);
p_flag[0] = p_flag[1] = p_flag[2] = 1;
@ -101,51 +103,51 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
p_target[2] = p_target[3] = p_target[4] = 0.0;
p_flag[2] = p_flag[3] = p_flag[4] = 0;
}
iarg += 4;
iarg += 2;
} else if (strcmp(arg[iarg],"x") == 0) {
if (iarg+4 > narg) error->all("Illegal fix box/relax command");
if (iarg+2 > narg) error->all("Illegal fix box/relax command");
p_target[0] = atof(arg[iarg+1]);
p_flag[0] = 1;
deviatoric_flag = 1;
iarg += 4;
iarg += 2;
} else if (strcmp(arg[iarg],"y") == 0) {
if (iarg+4 > narg) error->all("Illegal fix box/relax command");
if (iarg+2 > narg) error->all("Illegal fix box/relax command");
p_target[1] = atof(arg[iarg+1]);
p_flag[1] = 1;
deviatoric_flag = 1;
iarg += 4;
iarg += 2;
} else if (strcmp(arg[iarg],"z") == 0) {
if (iarg+4 > narg) error->all("Illegal fix box/relax command");
if (iarg+2 > narg) error->all("Illegal fix box/relax command");
p_target[2] = atof(arg[iarg+1]);
p_flag[2] = 1;
deviatoric_flag = 1;
iarg += 4;
iarg += 2;
if (dimension == 2)
error->all("Invalid fix box/relax command for a 2d simulation");
} else if (strcmp(arg[iarg],"yz") == 0) {
if (iarg+4 > narg) error->all("Illegal fix box/relax command");
if (iarg+2 > narg) error->all("Illegal fix box/relax command");
p_target[3] = atof(arg[iarg+1]);
p_flag[3] = 1;
deviatoric_flag = 1;
iarg += 4;
iarg += 2;
if (dimension == 2)
error->all("Invalid fix box/relax command for a 2d simulation");
} else if (strcmp(arg[iarg],"xz") == 0) {
if (iarg+4 > narg) error->all("Illegal fix box/relax command");
if (iarg+2 > narg) error->all("Illegal fix box/relax command");
p_target[4] = atof(arg[iarg+1]);
p_flag[4] = 1;
deviatoric_flag = 1;
iarg += 4;
iarg += 2;
if (dimension == 2)
error->all("Invalid fix box/relax command for a 2d simulation");
} else if (strcmp(arg[iarg],"xy") == 0) {
if (iarg+4 > narg) error->all("Illegal fix box/relax command");
if (iarg+2 > narg) error->all("Illegal fix box/relax command");
p_target[5] = atof(arg[iarg+1]);
p_flag[5] = 1;
deviatoric_flag = 1;
iarg += 4;
iarg += 2;
} else if (strcmp(arg[iarg],"couple") == 0) {
if (iarg+2 > narg) error->all("Illegal fix box/relax command");