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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1732 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2008-04-10 20:53:37 +00:00
parent b729a79670
commit 943216c548
6 changed files with 44 additions and 34 deletions
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31
src/fix_npt.cpp
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@ -37,6 +37,7 @@ using namespace LAMMPS_NS;
#define MAX(A,B) ((A) > (B)) ? (A) : (B)
enum{NOBIAS,BIAS};
enum{XYZ,XY,YZ,XZ,ANISO};
/* ---------------------------------------------------------------------- */
@ -63,7 +64,7 @@ FixNPT::FixNPT(LAMMPS *lmp, int narg, char **arg) :
if (strcmp(arg[6],"xyz") == 0) {
if (narg < 10) error->all("Illegal fix npt command");
press_couple = 0;
press_couple = XYZ;
p_start[0] = p_start[1] = p_start[2] = atof(arg[7]);
p_stop[0] = p_stop[1] = p_stop[2] = atof(arg[8]);
p_period[0] = p_period[1] = p_period[2] = atof(arg[9]);
@ -74,16 +75,16 @@ FixNPT::FixNPT(LAMMPS *lmp, int narg, char **arg) :
}
} else {
if (strcmp(arg[6],"xy") == 0) press_couple = 1;
else if (strcmp(arg[6],"yz") == 0) press_couple = 2;
else if (strcmp(arg[6],"xz") == 0) press_couple = 3;
else if (strcmp(arg[6],"aniso") == 0) press_couple = 4;
if (strcmp(arg[6],"xy") == 0) press_couple = XY;
else if (strcmp(arg[6],"yz") == 0) press_couple = YZ;
else if (strcmp(arg[6],"xz") == 0) press_couple = XZ;
else if (strcmp(arg[6],"aniso") == 0) press_couple = ANISO;
else error->all("Illegal fix npt command");
if (narg < 14) error->all("Illegal fix npt 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 npt command for a 2d simulation");
if (strcmp(arg[7],"NULL") == 0) {
@ -125,7 +126,7 @@ FixNPT::FixNPT(LAMMPS *lmp, int narg, char **arg) :
allremap = 1;
int iarg;
if (press_couple == 0) iarg = 10;
if (press_couple == XYZ) iarg = 10;
else iarg = 14;
while (iarg < narg) {
@ -142,7 +143,7 @@ FixNPT::FixNPT(LAMMPS *lmp, int narg, char **arg) :
} else error->all("Illegal fix npt command");
}
// error checks
// check for periodicity in controlled dimensions
if (p_flag[0] && domain->xperiodic == 0)
error->all("Cannot use fix npt on a non-periodic dimension");
@ -322,7 +323,7 @@ void FixNPT::setup(int vflag)
p_target[2] = p_start[2];
t_current = temperature->compute_scalar();
if (press_couple == 0) {
if (press_couple == XYZ) {
double tmp = pressure->compute_scalar();
} else {
temperature->compute_vector();
@ -473,7 +474,7 @@ void FixNPT::final_integrate()
// compute new T,P
t_current = temperature->compute_scalar();
if (press_couple == 0) {
if (press_couple == XYZ) {
double tmp = pressure->compute_scalar();
} else {
temperature->compute_vector();
@ -687,21 +688,21 @@ void FixNPT::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) {
} else if (press_couple == ANISO) {
p_current[0] = tensor[0];
p_current[1] = tensor[1];
p_current[2] = tensor[2];