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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1788 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2008-05-13 21:43:39 +00:00
parent 26277e85ed
commit 2430b35dc9
1 changed files with 31 additions and 13 deletions
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44
src/fix_press_berendsen.cpp
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@ -33,6 +33,7 @@ using namespace LAMMPS_NS;
#define MAX(A,B) ((A) > (B)) ? (A) : (B)
enum{NOBIAS,BIAS};
enum{XYZ,XY,YZ,XZ,ANISO};
/* ---------------------------------------------------------------------- */
@ -50,7 +51,7 @@ FixPressBerendsen::FixPressBerendsen(LAMMPS *lmp, int narg, char **arg) :
if (strcmp(arg[3],"xyz") == 0) {
if (narg < 7) error->all("Illegal fix press/berendsen command");
press_couple = 0;
press_couple = XYZ;
p_start[0] = p_start[1] = p_start[2] = atof(arg[4]);
p_stop[0] = p_stop[1] = p_stop[2] = atof(arg[5]);
p_period[0] = p_period[1] = p_period[2] = atof(arg[6]);
@ -61,16 +62,16 @@ FixPressBerendsen::FixPressBerendsen(LAMMPS *lmp, int narg, char **arg) :
}
} else {
if (strcmp(arg[3],"xy") == 0) press_couple = 1;
else if (strcmp(arg[3],"yz") == 0) press_couple = 2;
else if (strcmp(arg[3],"xz") == 0) press_couple = 3;
else if (strcmp(arg[3],"aniso") == 0) press_couple = 4;
if (strcmp(arg[3],"xy") == 0) press_couple = XY;
else if (strcmp(arg[3],"yz") == 0) press_couple = YZ;
else if (strcmp(arg[3],"xz") == 0) press_couple = XZ;
else if (strcmp(arg[3],"aniso") == 0) press_couple = ANISO;
else error->all("Illegal fix press/berendsen command");
if (narg < 8) error->all("Illegal fix press/berendsen command");
if (domain->dimension == 2 &&
(press_couple == 1 || press_couple == 2 || press_couple == 3))
(press_couple == XY || press_couple == YZ || press_couple == XZ))
error->all("Invalid fix press/berendsen command for a 2d simulation");
if (strcmp(arg[4],"NULL") == 0) {
@ -112,7 +113,7 @@ FixPressBerendsen::FixPressBerendsen(LAMMPS *lmp, int narg, char **arg) :
allremap = 1;
int iarg;
if (press_couple == 0) iarg = 7;
if (press_couple == XYZ) iarg = 7;
else iarg = 11;
while (iarg < narg) {
@ -133,6 +134,23 @@ FixPressBerendsen::FixPressBerendsen(LAMMPS *lmp, int narg, char **arg) :
// error checks
if (press_couple == XY && (p_flag[0] == 0 || p_flag[1] == 0))
error->all("Invalid fix npt command");
if (press_couple == YZ && (p_flag[1] == 0 || p_flag[2] == 0))
error->all("Invalid fix npt command");
if (press_couple == XZ && (p_flag[0] == 0 || p_flag[2] == 0))
error->all("Invalid fix npt command");
if (press_couple == XY &&
(p_start[0] != p_start[1] || p_stop[0] != p_stop[1]))
error->all("Invalid fix npt command");
if (press_couple == YZ &&
(p_start[1] != p_start[2] || p_stop[1] != p_stop[2]))
error->all("Invalid fix npt command");
if (press_couple == XZ &&
(p_start[0] != p_start[2] || p_stop[0] != p_stop[2]))
error->all("Invalid fix npt command");
if (p_flag[0] && domain->xperiodic == 0)
error->all("Cannot use fix press/berendsen on a non-periodic dimension");
if (p_flag[1] && domain->yperiodic == 0)
@ -281,7 +299,7 @@ void FixPressBerendsen::end_of_step()
{
// compute new T,P
if (press_couple == 0) {
if (press_couple == XYZ) {
double tmp = temperature->compute_scalar();
tmp = pressure->compute_scalar();
} else {
@ -319,21 +337,21 @@ void FixPressBerendsen::couple()
{
double *tensor = pressure->vector;
if (press_couple == 0)
if (press_couple == XYZ)
p_current[0] = p_current[1] = p_current[2] = pressure->scalar;
else if (press_couple == 1) {
else if (press_couple == XY) {
double ave = 0.5 * (tensor[0] + tensor[1]);
p_current[0] = p_current[1] = ave;
p_current[2] = tensor[2];
} else if (press_couple == 2) {
} else if (press_couple == YZ) {
double ave = 0.5 * (tensor[1] + tensor[2]);
p_current[1] = p_current[2] = ave;
p_current[0] = tensor[0];
} else if (press_couple == 3) {
} else if (press_couple == XZ) {
double ave = 0.5 * (tensor[0] + tensor[2]);
p_current[0] = p_current[2] = ave;
p_current[1] = tensor[1];
} if (press_couple == 4) {
} if (press_couple == ANISO) {
p_current[0] = tensor[0];
p_current[1] = tensor[1];
p_current[2] = tensor[2];