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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
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111
src/fix_box_relax.cpp
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@ -32,9 +32,6 @@
using namespace LAMMPS_NS;
#define MIN(A,B) ((A) < (B)) ? (A) : (B)
#define MAX(A,B) ((A) > (B)) ? (A) : (B)
enum{NONE,XYZ,XY,YZ,XZ};
enum{ISO,ANISO,TRICLINIC};
@ -45,7 +42,7 @@ enum{ISO,ANISO,TRICLINIC};
FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg < 5) error->all("Illegal fix box/relax command");
if (narg < 5) error->all(FLERR,"Illegal fix box/relax command");
scalar_flag = 1;
extscalar = 1;
@ -74,7 +71,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
while (iarg < narg) {
if (strcmp(arg[iarg],"iso") == 0) {
if (iarg+2 > narg) error->all("Illegal fix box/relax command");
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
pcouple = XYZ;
p_target[0] = p_target[1] = p_target[2] = atof(arg[iarg+1]);
p_flag[0] = p_flag[1] = p_flag[2] = 1;
@ -84,7 +81,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
}
iarg += 2;
} else if (strcmp(arg[iarg],"aniso") == 0) {
if (iarg+2 > narg) error->all("Illegal fix box/relax command");
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
pcouple = NONE;
p_target[0] = p_target[1] = p_target[2] = atof(arg[iarg+1]);
p_flag[0] = p_flag[1] = p_flag[2] = 1;
@ -94,7 +91,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
}
iarg += 2;
} else if (strcmp(arg[iarg],"tri") == 0) {
if (iarg+2 > narg) error->all("Illegal fix box/relax command");
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
pcouple = NONE;
p_target[0] = p_target[1] = p_target[2] = atof(arg[iarg+1]);
p_flag[0] = p_flag[1] = p_flag[2] = 1;
@ -107,75 +104,75 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
iarg += 2;
} else if (strcmp(arg[iarg],"x") == 0) {
if (iarg+2 > narg) error->all("Illegal fix box/relax command");
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
p_target[0] = atof(arg[iarg+1]);
p_flag[0] = 1;
deviatoric_flag = 1;
iarg += 2;
} else if (strcmp(arg[iarg],"y") == 0) {
if (iarg+2 > narg) error->all("Illegal fix box/relax command");
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
p_target[1] = atof(arg[iarg+1]);
p_flag[1] = 1;
deviatoric_flag = 1;
iarg += 2;
} else if (strcmp(arg[iarg],"z") == 0) {
if (iarg+2 > narg) error->all("Illegal fix box/relax command");
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
p_target[2] = atof(arg[iarg+1]);
p_flag[2] = 1;
deviatoric_flag = 1;
iarg += 2;
if (dimension == 2)
error->all("Invalid fix box/relax command for a 2d simulation");
error->all(FLERR,"Invalid fix box/relax command for a 2d simulation");
} else if (strcmp(arg[iarg],"yz") == 0) {
if (iarg+2 > narg) error->all("Illegal fix box/relax command");
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
p_target[3] = atof(arg[iarg+1]);
p_flag[3] = 1;
deviatoric_flag = 1;
iarg += 2;
if (dimension == 2)
error->all("Invalid fix box/relax command for a 2d simulation");
error->all(FLERR,"Invalid fix box/relax command for a 2d simulation");
} else if (strcmp(arg[iarg],"xz") == 0) {
if (iarg+2 > narg) error->all("Illegal fix box/relax command");
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
p_target[4] = atof(arg[iarg+1]);
p_flag[4] = 1;
deviatoric_flag = 1;
iarg += 2;
if (dimension == 2)
error->all("Invalid fix box/relax command for a 2d simulation");
error->all(FLERR,"Invalid fix box/relax command for a 2d simulation");
} else if (strcmp(arg[iarg],"xy") == 0) {
if (iarg+2 > narg) error->all("Illegal fix box/relax command");
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
p_target[5] = atof(arg[iarg+1]);
p_flag[5] = 1;
deviatoric_flag = 1;
iarg += 2;
} else if (strcmp(arg[iarg],"couple") == 0) {
if (iarg+2 > narg) error->all("Illegal fix box/relax command");
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
if (strcmp(arg[iarg+1],"xyz") == 0) pcouple = XYZ;
else if (strcmp(arg[iarg+1],"xy") == 0) pcouple = XY;
else if (strcmp(arg[iarg+1],"yz") == 0) pcouple = YZ;
else if (strcmp(arg[iarg+1],"xz") == 0) pcouple = XZ;
else if (strcmp(arg[iarg+1],"none") == 0) pcouple = NONE;
else error->all("Illegal fix box/relax command");
else error->all(FLERR,"Illegal fix box/relax command");
iarg += 2;
} else if (strcmp(arg[iarg],"dilate") == 0) {
if (iarg+2 > narg) error->all("Illegal fix box/relax command");
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
if (strcmp(arg[iarg+1],"all") == 0) allremap = 1;
else if (strcmp(arg[iarg+1],"partial") == 0) allremap = 0;
else error->all("Illegal fix box/relax command");
else error->all(FLERR,"Illegal fix box/relax command");
iarg += 2;
} else if (strcmp(arg[iarg],"vmax") == 0) {
if (iarg+2 > narg) error->all("Illegal fix box/relax command");
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
vmax = atof(arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"nreset") == 0) {
if (iarg+2 > narg) error->all("Illegal fix box/relax command");
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
nreset_h0 = atoi(arg[iarg+1]);
if (nreset_h0 < 0) error->all("Illegal fix box/relax command");
if (nreset_h0 < 0) error->all(FLERR,"Illegal fix box/relax command");
iarg += 2;
} else error->all("Illegal fix box/relax command");
} else error->all(FLERR,"Illegal fix box/relax command");
}
if (p_flag[0] || p_flag[1] || p_flag[2]) box_change_size = 1;
@ -185,51 +182,51 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
// error checks
if (dimension == 2 && (p_flag[2] || p_flag[3] || p_flag[4]))
error->all("Invalid fix box/relax command for a 2d simulation");
error->all(FLERR,"Invalid fix box/relax command for a 2d simulation");
if (dimension == 2 && (pcouple == YZ || pcouple == XZ))
error->all("Invalid fix box/relax command for a 2d simulation");
error->all(FLERR,"Invalid fix box/relax command for a 2d simulation");
if (pcouple == XYZ && (p_flag[0] == 0 || p_flag[1] == 0))
error->all("Invalid fix box/relax command pressure settings");
error->all(FLERR,"Invalid fix box/relax command pressure settings");
if (pcouple == XYZ && dimension == 3 && p_flag[2] == 0)
error->all("Invalid fix box/relax command pressure settings");
error->all(FLERR,"Invalid fix box/relax command pressure settings");
if (pcouple == XY && (p_flag[0] == 0 || p_flag[1] == 0))
error->all("Invalid fix box/relax command pressure settings");
error->all(FLERR,"Invalid fix box/relax command pressure settings");
if (pcouple == YZ && (p_flag[1] == 0 || p_flag[2] == 0))
error->all("Invalid fix box/relax command pressure settings");
error->all(FLERR,"Invalid fix box/relax command pressure settings");
if (pcouple == XZ && (p_flag[0] == 0 || p_flag[2] == 0))
error->all("Invalid fix box/relax command pressure settings");
error->all(FLERR,"Invalid fix box/relax command pressure settings");
if (p_flag[0] && domain->xperiodic == 0)
error->all("Cannot use fix box/relax on a non-periodic dimension");
error->all(FLERR,"Cannot use fix box/relax on a non-periodic dimension");
if (p_flag[1] && domain->yperiodic == 0)
error->all("Cannot use fix box/relax on a non-periodic dimension");
error->all(FLERR,"Cannot use fix box/relax on a non-periodic dimension");
if (p_flag[2] && domain->zperiodic == 0)
error->all("Cannot use fix box/relax on a non-periodic dimension");
error->all(FLERR,"Cannot use fix box/relax on a non-periodic dimension");
if (p_flag[3] && domain->zperiodic == 0)
error->all("Cannot use fix box/relax on a 2nd non-periodic dimension");
error->all(FLERR,"Cannot use fix box/relax on a 2nd non-periodic dimension");
if (p_flag[4] && domain->zperiodic == 0)
error->all("Cannot use fix box/relax on a 2nd non-periodic dimension");
error->all(FLERR,"Cannot use fix box/relax on a 2nd non-periodic dimension");
if (p_flag[5] && domain->yperiodic == 0)
error->all("Cannot use fix box/relax on a 2nd non-periodic dimension");
error->all(FLERR,"Cannot use fix box/relax on a 2nd non-periodic dimension");
if (!domain->triclinic && (p_flag[3] || p_flag[4] || p_flag[5]))
error->all("Can not specify Pxy/Pxz/Pyz in "
error->all(FLERR,"Can not specify Pxy/Pxz/Pyz in "
"fix box/relax with non-triclinic box");
if (pcouple == XYZ && dimension == 3 &&
(p_target[0] != p_target[1] || p_target[0] != p_target[2]))
error->all("Invalid fix box/relax pressure settings");
error->all(FLERR,"Invalid fix box/relax pressure settings");
if (pcouple == XYZ && dimension == 2 && p_target[0] != p_target[1])
error->all("Invalid fix box/relax pressure settings");
error->all(FLERR,"Invalid fix box/relax pressure settings");
if (pcouple == XY && p_target[0] != p_target[1])
error->all("Invalid fix box/relax pressure settings");
error->all(FLERR,"Invalid fix box/relax pressure settings");
if (pcouple == YZ && p_target[1] != p_target[2])
error->all("Invalid fix box/relax pressure settings");
error->all(FLERR,"Invalid fix box/relax pressure settings");
if (pcouple == XZ && p_target[0] != p_target[2])
error->all("Invalid fix box/relax pressure settings");
error->all(FLERR,"Invalid fix box/relax pressure settings");
if (vmax <= 0.0) error->all("Illegal fix box/relax command");
if (vmax <= 0.0) error->all(FLERR,"Illegal fix box/relax command");
// pstyle = TRICLINIC if any off-diagonal term is controlled -> 6 dof
// else pstyle = ISO if XYZ coupling or XY coupling in 2d -> 1 dof
@ -314,11 +311,11 @@ void FixBoxRelax::init()
int icompute = modify->find_compute(id_temp);
if (icompute < 0)
error->all("Temperature ID for fix box/relax does not exist");
error->all(FLERR,"Temperature ID for fix box/relax does not exist");
temperature = modify->compute[icompute];
icompute = modify->find_compute(id_press);
if (icompute < 0) error->all("Pressure ID for fix box/relax does not exist");
if (icompute < 0) error->all(FLERR,"Pressure ID for fix box/relax does not exist");
pressure = modify->compute[icompute];
pv2e = 1.0 / force->nktv2p;
@ -473,7 +470,7 @@ void FixBoxRelax::min_clearstore()
void FixBoxRelax::min_pushstore()
{
if (current_lifo >= MAX_LIFO_DEPTH) {
error->all("Attempt to push beyond stack limit in fix box/relax");
error->all(FLERR,"Attempt to push beyond stack limit in fix box/relax");
return;
}
current_lifo++;
@ -487,7 +484,7 @@ void FixBoxRelax::min_pushstore()
void FixBoxRelax::min_popstore()
{
if (current_lifo <= 0) {
error->all("Attempt to pop empty stack in fix box/relax");
error->all(FLERR,"Attempt to pop empty stack in fix box/relax");
return;
}
current_lifo--;
@ -611,7 +608,7 @@ void FixBoxRelax::remap()
domain->boxlo[i] = currentBoxLo0 + (currentBoxLo0-ctr)*ds[i]/s0[i];
domain->boxhi[i] = currentBoxHi0 + (currentBoxHi0-ctr)*ds[i]/s0[i];
if (domain->boxlo[i] >= domain->boxhi[i])
error->all("Fix box/relax generated negative box length");
error->all(FLERR,"Fix box/relax generated negative box length");
}
if (pstyle == TRICLINIC) {
@ -680,7 +677,7 @@ void FixBoxRelax::couple()
int FixBoxRelax::modify_param(int narg, char **arg)
{
if (strcmp(arg[0],"temp") == 0) {
if (narg < 2) error->all("Illegal fix_modify command");
if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
if (tflag) {
modify->delete_compute(id_temp);
tflag = 0;
@ -691,24 +688,24 @@ int FixBoxRelax::modify_param(int narg, char **arg)
strcpy(id_temp,arg[1]);
int icompute = modify->find_compute(arg[1]);
if (icompute < 0) error->all("Could not find fix_modify temperature ID");
if (icompute < 0) error->all(FLERR,"Could not find fix_modify temperature ID");
temperature = modify->compute[icompute];
if (temperature->tempflag == 0)
error->all("Fix_modify temperature ID does not compute temperature");
error->all(FLERR,"Fix_modify temperature ID does not compute temperature");
if (temperature->igroup != 0 && comm->me == 0)
error->warning("Temperature for fix modify is not for group all");
error->warning(FLERR,"Temperature for fix modify is not for group all");
// reset id_temp of pressure to new temperature ID
icompute = modify->find_compute(id_press);
if (icompute < 0) error->all("Pressure ID for fix modify does not exist");
if (icompute < 0) error->all(FLERR,"Pressure ID for fix modify does not exist");
modify->compute[icompute]->reset_extra_compute_fix(id_temp);
return 2;
} else if (strcmp(arg[0],"press") == 0) {
if (narg < 2) error->all("Illegal fix_modify command");
if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
if (pflag) {
modify->delete_compute(id_press);
pflag = 0;
@ -719,11 +716,11 @@ int FixBoxRelax::modify_param(int narg, char **arg)
strcpy(id_press,arg[1]);
int icompute = modify->find_compute(arg[1]);
if (icompute < 0) error->all("Could not find fix_modify pressure ID");
if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
pressure = modify->compute[icompute];
if (pressure->pressflag == 0)
error->all("Fix_modify pressure ID does not compute pressure");
error->all(FLERR,"Fix_modify pressure ID does not compute pressure");
return 2;
}
return 0;