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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3434 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-11-18 16:23:15 +00:00
parent 9e620cdfb4
commit 44d6971a0c
2 changed files with 48 additions and 10 deletions
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55
src/fix_wall.cpp
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@ -17,6 +17,7 @@
#include "fix_wall.h"
#include "atom.h"
#include "domain.h"
#include "lattice.h"
#include "update.h"
#include "output.h"
#include "respa.h"
@ -43,6 +44,7 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
for (int m = 0; m < 6; m++) wallflag[m] = 0;
velflag = 0;
wigflag = 0;
int scaleflag = 1;
int iarg = 3;
while (iarg < narg) {
@ -66,20 +68,29 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"vel") == 0) {
if (iarg+2 > narg) error->all("Illegal fix wall command");
velflag = 1;
vel = atof(arg[iarg+1]);
double vtmp = atof(arg[iarg+1]);
for (int m = 0; m < 6; m++) vel[m] = vtmp;
iarg += 2;
} else if (strcmp(arg[iarg],"wiggle/sin") == 0) {
if (iarg+3 > narg) error->all("Illegal fix wall command");
wigflag = 1;
amplitude = atof(arg[iarg+1]);
double atmp = atof(arg[iarg+1]);
period = atof(arg[iarg+2]);
for (int m = 0; m < 6; m++) amplitude[m] = atmp;
iarg += 3;
} else if (strcmp(arg[iarg],"wiggle/cos") == 0) {
if (iarg+3 > narg) error->all("Illegal fix wall command");
wigflag = 2;
amplitude = atof(arg[iarg+1]);
double atmp = atof(arg[iarg+1]);
period = atof(arg[iarg+2]);
for (int m = 0; m < 6; m++) amplitude[m] = atmp;
iarg += 3;
} else if (strcmp(arg[iarg],"units") == 0) {
if (iarg+2 > narg) error->all("Illegal fix wall command");
if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0;
else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1;
else error->all("Illegal fix wall command");
iarg += 2;
} else error->all("Illegal fix wall command");
}
@ -102,6 +113,32 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
if ((wallflag[ZLO] || wallflag[ZHI]) && domain->dimension == 2)
error->all("Cannot use fix wall zlo/zhi for a 2d simulation");
// setup scaling
if (scaleflag && domain->lattice == NULL)
error->all("Use of fix wall with undefined lattice");
double xscale,yscale,zscale;
if (scaleflag) {
xscale = domain->lattice->xlattice;
yscale = domain->lattice->ylattice;
zscale = domain->lattice->zlattice;
}
else xscale = yscale = zscale = 1.0;
// apply scaling factors to coord0, vel, amplitude
double scale;
for (int m = 0; m < 6; m++) {
if (wallflag[m] == 0) continue;
if (m < 2) scale = xscale;
else if (m < 4) scale = yscale;
else scale = zscale;
coord0[0] *= scale;
if (velflag) vel[m] *= scale;
if (wigflag) amplitude[m] *= scale;
}
// setup oscillations
if (wigflag) {
@ -177,14 +214,14 @@ void FixWall::post_force(int vflag)
if (wallflag[m] == 0) continue;
if (velflag) {
if (m % 2 == 0) coord = coord0[m] + delta*vel;
else coord = coord0[m] - delta*vel;
if (m % 2 == 0) coord = coord0[m] + delta*vel[m];
else coord = coord0[m] - delta*vel[m];
} else if (wigflag == 1) {
if (m % 2 == 0) coord = coord0[m] + amplitude*sin(omega*delta);
else coord = coord0[m] - amplitude*sin(omega*delta);
if (m % 2 == 0) coord = coord0[m] + amplitude[m]*sin(omega*delta);
else coord = coord0[m] - amplitude[m]*sin(omega*delta);
} else if (wigflag == 2) {
if (m % 2 == 0) coord = coord0[m] + amplitude * (1.0 - cos(omega*delta));
else coord = coord0[m] - amplitude * (1.0 - cos(omega*delta));
if (m % 2 == 0) coord = coord0[m] + amplitude[m]*(1.0-cos(omega*delta));
else coord = coord0[m] - amplitude[m]*(1.0-cos(omega*delta));
} else coord = coord0[m];
wall_particle(m,coord);