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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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32
src/fix_nph.cpp
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@ -37,6 +37,8 @@ using namespace LAMMPS_NS;
#define MIN(A,B) ((A) < (B)) ? (A) : (B)
#define MAX(A,B) ((A) > (B)) ? (A) : (B)
enum{XYZ,XY,YZ,XZ,ANISO};
/* ---------------------------------------------------------------------- */
FixNPH::FixNPH(LAMMPS *lmp, int narg, char **arg) :
@ -55,7 +57,7 @@ FixNPH::FixNPH(LAMMPS *lmp, int narg, char **arg) :
if (strcmp(arg[3],"xyz") == 0) {
if (narg < 7) error->all("Illegal fix nph 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]);
@ -66,16 +68,16 @@ FixNPH::FixNPH(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 nph command");
if (narg < 11) error->all("Illegal fix nph 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 nph command for a 2d simulation");
if (strcmp(arg[4],"NULL") == 0) {
@ -117,7 +119,7 @@ FixNPH::FixNPH(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) {
@ -134,7 +136,7 @@ FixNPH::FixNPH(LAMMPS *lmp, int narg, char **arg) :
} else error->all("Illegal fix nph command");
}
// error checks
// check for periodicity in controlled dimensions
if (p_flag[0] && domain->xperiodic == 0)
error->all("Cannot use fix nph on a non-periodic dimension");
@ -313,7 +315,7 @@ void FixNPH::setup(int vflag)
p_target[1] = p_start[1];
p_target[2] = p_start[2];
if (press_couple == 0) {
if (press_couple == XYZ) {
double tmp = temperature->compute_scalar();
tmp = pressure->compute_scalar();
} else {
@ -426,7 +428,7 @@ void FixNPH::final_integrate()
// compute new pressure
if (press_couple == 0) {
if (press_couple == XYZ) {
double tmp = temperature->compute_scalar();
tmp = pressure->compute_scalar();
} else {
@ -598,21 +600,21 @@ void FixNPH::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];