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Added option to set fixed point for volume dilation

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8005 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2012-04-10 01:03:30 +00:00
parent 44d79b97ca
commit 9ce85e0c9a
2 changed files with 21 additions and 10 deletions
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29
src/fix_nh.cpp
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@ -85,6 +85,12 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
if (domain->xz != 0.0) scalexz = 1; if (domain->xz != 0.0) scalexz = 1;
} }
// Set fixed-point to default = center of cell
fixedpoint[0] = 0.5*(domain->boxlo[0]+domain->boxhi[0]);
fixedpoint[1] = 0.5*(domain->boxlo[1]+domain->boxhi[1]);
fixedpoint[2] = 0.5*(domain->boxlo[2]+domain->boxhi[2]);
// Used by FixNVTSllod to preserve non-default value // Used by FixNVTSllod to preserve non-default value
mtchain_default_flag = 1; mtchain_default_flag = 1;
@ -289,6 +295,12 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
else if (strcmp(arg[iarg+1],"no") == 0) scaleyz = 0; else if (strcmp(arg[iarg+1],"no") == 0) scaleyz = 0;
else error->all(FLERR,"Illegal fix nvt/npt/nph command"); else error->all(FLERR,"Illegal fix nvt/npt/nph command");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"fixedpoint") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
fixedpoint[0] = atof(arg[iarg+1]);
fixedpoint[1] = atof(arg[iarg+2]);
fixedpoint[2] = atof(arg[iarg+3]);
iarg += 4;
} else error->all(FLERR,"Illegal fix nvt/npt/nph command"); } else error->all(FLERR,"Illegal fix nvt/npt/nph command");
} }
@ -945,7 +957,7 @@ void FixNH::couple()
void FixNH::remap() void FixNH::remap()
{ {
int i; int i;
double oldlo,oldhi,ctr; double oldlo,oldhi;
double expfac; double expfac;
double **x = atom->x; double **x = atom->x;
@ -1028,29 +1040,26 @@ void FixNH::remap()
if (p_flag[0]) { if (p_flag[0]) {
oldlo = domain->boxlo[0]; oldlo = domain->boxlo[0];
oldhi = domain->boxhi[0]; oldhi = domain->boxhi[0];
ctr = 0.5 * (oldlo + oldhi);
expfac = exp(dto*omega_dot[0]); expfac = exp(dto*omega_dot[0]);
domain->boxlo[0] = (oldlo-ctr)*expfac + ctr; domain->boxlo[0] = (oldlo-fixedpoint[0])*expfac + fixedpoint[0];
domain->boxhi[0] = (oldhi-ctr)*expfac + ctr; domain->boxhi[0] = (oldhi-fixedpoint[0])*expfac + fixedpoint[0];
} }
if (p_flag[1]) { if (p_flag[1]) {
oldlo = domain->boxlo[1]; oldlo = domain->boxlo[1];
oldhi = domain->boxhi[1]; oldhi = domain->boxhi[1];
ctr = 0.5 * (oldlo + oldhi);
expfac = exp(dto*omega_dot[1]); expfac = exp(dto*omega_dot[1]);
domain->boxlo[1] = (oldlo-ctr)*expfac + ctr; domain->boxlo[1] = (oldlo-fixedpoint[1])*expfac + fixedpoint[1];
domain->boxhi[1] = (oldhi-ctr)*expfac + ctr; domain->boxhi[1] = (oldhi-fixedpoint[1])*expfac + fixedpoint[1];
if (scalexy) h[5] *= expfac; if (scalexy) h[5] *= expfac;
} }
if (p_flag[2]) { if (p_flag[2]) {
oldlo = domain->boxlo[2]; oldlo = domain->boxlo[2];
oldhi = domain->boxhi[2]; oldhi = domain->boxhi[2];
ctr = 0.5 * (oldlo + oldhi);
expfac = exp(dto*omega_dot[2]); expfac = exp(dto*omega_dot[2]);
domain->boxlo[2] = (oldlo-ctr)*expfac + ctr; domain->boxlo[2] = (oldlo-fixedpoint[2])*expfac + fixedpoint[2];
domain->boxhi[2] = (oldhi-ctr)*expfac + ctr; domain->boxhi[2] = (oldhi-fixedpoint[2])*expfac + fixedpoint[2];
if (scalexz) h[4] *= expfac; if (scalexz) h[4] *= expfac;
if (scaleyz) h[3] *= expfac; if (scaleyz) h[3] *= expfac;
} }

2
src/fix_nh.h
View File

@ -110,6 +110,8 @@ class FixNH : public Fix {
int scalexz; // 1 if xz scaled with lz int scalexz; // 1 if xz scaled with lz
int scalexy; // 1 if xy scaled with ly int scalexy; // 1 if xy scaled with ly
double fixedpoint[3]; // Location of dilation fixed-point
void couple(); void couple();
void remap(); void remap();
void nhc_temp_integrate(); void nhc_temp_integrate();