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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-06 22:47:51 +00:00
parent f46eb9dedb
commit ef9e700545
1408 changed files with 58053 additions and 57983 deletions
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564
src/fix_deform.cpp
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@ -5,7 +5,7 @@
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
@ -59,11 +59,11 @@ FixDeform::FixDeform(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
// set defaults
set = new Set[6];
set[0].style = set[1].style = set[2].style =
set[0].style = set[1].style = set[2].style =
set[3].style = set[4].style = set[5].style = NONE;
set[0].hstr = set[1].hstr = set[2].hstr =
set[0].hstr = set[1].hstr = set[2].hstr =
set[3].hstr = set[4].hstr = set[5].hstr = NULL;
set[0].hratestr = set[1].hratestr = set[2].hratestr =
set[0].hratestr = set[1].hratestr = set[2].hratestr =
set[3].hratestr = set[4].hratestr = set[5].hratestr = NULL;
// parse arguments
@ -73,9 +73,9 @@ FixDeform::FixDeform(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
int index;
int iarg = 4;
while (iarg < narg) {
if (strcmp(arg[iarg],"x") == 0 ||
strcmp(arg[iarg],"y") == 0 ||
strcmp(arg[iarg],"z") == 0) {
if (strcmp(arg[iarg],"x") == 0 ||
strcmp(arg[iarg],"y") == 0 ||
strcmp(arg[iarg],"z") == 0) {
if (strcmp(arg[iarg],"x") == 0) index = 0;
else if (strcmp(arg[iarg],"y") == 0) index = 1;
@ -83,126 +83,126 @@ FixDeform::FixDeform(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
if (iarg+2 > narg) error->all(FLERR,"Illegal fix deform command");
if (strcmp(arg[iarg+1],"final") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = FINAL;
set[index].flo = atof(arg[iarg+2]);
set[index].fhi = atof(arg[iarg+3]);
iarg += 4;
if (iarg+4 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = FINAL;
set[index].flo = atof(arg[iarg+2]);
set[index].fhi = atof(arg[iarg+3]);
iarg += 4;
} else if (strcmp(arg[iarg+1],"delta") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = DELTA;
set[index].dlo = atof(arg[iarg+2]);
set[index].dhi = atof(arg[iarg+3]);
iarg += 4;
if (iarg+4 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = DELTA;
set[index].dlo = atof(arg[iarg+2]);
set[index].dhi = atof(arg[iarg+3]);
iarg += 4;
} else if (strcmp(arg[iarg+1],"scale") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = SCALE;
set[index].scale = atof(arg[iarg+2]);
iarg += 3;
if (iarg+3 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = SCALE;
set[index].scale = atof(arg[iarg+2]);
iarg += 3;
} else if (strcmp(arg[iarg+1],"vel") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = VEL;
set[index].vel = atof(arg[iarg+2]);
iarg += 3;
if (iarg+3 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = VEL;
set[index].vel = atof(arg[iarg+2]);
iarg += 3;
} else if (strcmp(arg[iarg+1],"erate") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = ERATE;
set[index].rate = atof(arg[iarg+2]);
iarg += 3;
if (iarg+3 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = ERATE;
set[index].rate = atof(arg[iarg+2]);
iarg += 3;
} else if (strcmp(arg[iarg+1],"trate") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = TRATE;
set[index].rate = atof(arg[iarg+2]);
iarg += 3;
if (iarg+3 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = TRATE;
set[index].rate = atof(arg[iarg+2]);
iarg += 3;
} else if (strcmp(arg[iarg+1],"volume") == 0) {
set[index].style = VOLUME;
iarg += 2;
set[index].style = VOLUME;
iarg += 2;
} else if (strcmp(arg[iarg+1],"wiggle") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = WIGGLE;
set[index].amplitude = atof(arg[iarg+2]);
set[index].tperiod = atof(arg[iarg+3]);
if (set[index].tperiod <= 0.0)
error->all(FLERR,"Illegal fix deform command");
iarg += 4;
if (iarg+4 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = WIGGLE;
set[index].amplitude = atof(arg[iarg+2]);
set[index].tperiod = atof(arg[iarg+3]);
if (set[index].tperiod <= 0.0)
error->all(FLERR,"Illegal fix deform command");
iarg += 4;
} else if (strcmp(arg[iarg+1],"variable") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = VARIABLE;
if (strstr(arg[iarg+2],"v_") != arg[iarg+2])
error->all(FLERR,"Illegal fix deform command");
if (strstr(arg[iarg+3],"v_") != arg[iarg+3])
error->all(FLERR,"Illegal fix deform command");
delete [] set[index].hstr;
delete [] set[index].hratestr;
int n = strlen(&arg[iarg+2][2]) + 1;
set[index].hstr = new char[n];
strcpy(set[index].hstr,&arg[iarg+2][2]);
n = strlen(&arg[iarg+3][2]) + 1;
set[index].hratestr = new char[n];
strcpy(set[index].hratestr,&arg[iarg+3][2]);
iarg += 4;
if (iarg+4 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = VARIABLE;
if (strstr(arg[iarg+2],"v_") != arg[iarg+2])
error->all(FLERR,"Illegal fix deform command");
if (strstr(arg[iarg+3],"v_") != arg[iarg+3])
error->all(FLERR,"Illegal fix deform command");
delete [] set[index].hstr;
delete [] set[index].hratestr;
int n = strlen(&arg[iarg+2][2]) + 1;
set[index].hstr = new char[n];
strcpy(set[index].hstr,&arg[iarg+2][2]);
n = strlen(&arg[iarg+3][2]) + 1;
set[index].hratestr = new char[n];
strcpy(set[index].hratestr,&arg[iarg+3][2]);
iarg += 4;
} else error->all(FLERR,"Illegal fix deform command");
} else if (strcmp(arg[iarg],"xy") == 0 ||
strcmp(arg[iarg],"xz") == 0 ||
strcmp(arg[iarg],"yz") == 0) {
} else if (strcmp(arg[iarg],"xy") == 0 ||
strcmp(arg[iarg],"xz") == 0 ||
strcmp(arg[iarg],"yz") == 0) {
if (triclinic == 0)
error->all(FLERR,"Fix deform tilt factors require triclinic box");
error->all(FLERR,"Fix deform tilt factors require triclinic box");
if (strcmp(arg[iarg],"xy") == 0) index = 5;
else if (strcmp(arg[iarg],"xz") == 0) index = 4;
else if (strcmp(arg[iarg],"yz") == 0) index = 3;
if (iarg+2 > narg) error->all(FLERR,"Illegal fix deform command");
if (strcmp(arg[iarg+1],"final") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = FINAL;
set[index].ftilt = atof(arg[iarg+2]);
iarg += 3;
if (iarg+3 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = FINAL;
set[index].ftilt = atof(arg[iarg+2]);
iarg += 3;
} else if (strcmp(arg[iarg+1],"delta") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = DELTA;
set[index].dtilt = atof(arg[iarg+2]);
iarg += 3;
if (iarg+3 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = DELTA;
set[index].dtilt = atof(arg[iarg+2]);
iarg += 3;
} else if (strcmp(arg[iarg+1],"vel") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = VEL;
set[index].vel = atof(arg[iarg+2]);
iarg += 3;
if (iarg+3 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = VEL;
set[index].vel = atof(arg[iarg+2]);
iarg += 3;
} else if (strcmp(arg[iarg+1],"erate") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = ERATE;
set[index].rate = atof(arg[iarg+2]);
iarg += 3;
if (iarg+3 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = ERATE;
set[index].rate = atof(arg[iarg+2]);
iarg += 3;
} else if (strcmp(arg[iarg+1],"trate") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = TRATE;
set[index].rate = atof(arg[iarg+2]);
iarg += 3;
if (iarg+3 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = TRATE;
set[index].rate = atof(arg[iarg+2]);
iarg += 3;
} else if (strcmp(arg[iarg+1],"wiggle") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = WIGGLE;
set[index].amplitude = atof(arg[iarg+2]);
set[index].tperiod = atof(arg[iarg+3]);
if (set[index].tperiod <= 0.0)
error->all(FLERR,"Illegal fix deform command");
iarg += 4;
if (iarg+4 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = WIGGLE;
set[index].amplitude = atof(arg[iarg+2]);
set[index].tperiod = atof(arg[iarg+3]);
if (set[index].tperiod <= 0.0)
error->all(FLERR,"Illegal fix deform command");
iarg += 4;
} else if (strcmp(arg[iarg+1],"variable") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = VARIABLE;
if (strstr(arg[iarg+2],"v_") != arg[iarg+2])
error->all(FLERR,"Illegal fix deform command");
if (strstr(arg[iarg+3],"v_") != arg[iarg+3])
error->all(FLERR,"Illegal fix deform command");
delete [] set[index].hstr;
delete [] set[index].hratestr;
int n = strlen(&arg[iarg+2][2]) + 1;
set[index].hstr = new char[n];
strcpy(set[index].hstr,&arg[iarg+2][2]);
n = strlen(&arg[iarg+3][2]) + 1;
set[index].hratestr = new char[n];
strcpy(set[index].hratestr,&arg[iarg+3][2]);
iarg += 4;
if (iarg+4 > narg) error->all(FLERR,"Illegal fix deform command");
set[index].style = VARIABLE;
if (strstr(arg[iarg+2],"v_") != arg[iarg+2])
error->all(FLERR,"Illegal fix deform command");
if (strstr(arg[iarg+3],"v_") != arg[iarg+3])
error->all(FLERR,"Illegal fix deform command");
delete [] set[index].hstr;
delete [] set[index].hratestr;
int n = strlen(&arg[iarg+2][2]) + 1;
set[index].hstr = new char[n];
strcpy(set[index].hstr,&arg[iarg+2][2]);
n = strlen(&arg[iarg+3][2]) + 1;
set[index].hratestr = new char[n];
strcpy(set[index].hratestr,&arg[iarg+3][2]);
iarg += 4;
} else error->all(FLERR,"Illegal fix deform command");
} else break;
@ -226,26 +226,26 @@ FixDeform::FixDeform(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
// no tensile deformation on shrink-wrapped dims
// b/c shrink wrap will change box-length
if (set[0].style &&
if (set[0].style &&
(domain->boundary[0][0] >= 2 || domain->boundary[0][1] >= 2))
error->all(FLERR,"Cannot use fix deform on a shrink-wrapped boundary");
if (set[1].style &&
if (set[1].style &&
(domain->boundary[1][0] >= 2 || domain->boundary[1][1] >= 2))
error->all(FLERR,"Cannot use fix deform on a shrink-wrapped boundary");
if (set[2].style &&
if (set[2].style &&
(domain->boundary[2][0] >= 2 || domain->boundary[2][1] >= 2))
error->all(FLERR,"Cannot use fix deform on a shrink-wrapped boundary");
// no tilt deformation on shrink-wrapped 2nd dim
// b/c shrink wrap will change tilt factor in domain::reset_box()
if (set[3].style &&
if (set[3].style &&
(domain->boundary[2][0] >= 2 || domain->boundary[2][1] >= 2))
error->all(FLERR,"Cannot use fix deform tilt on a shrink-wrapped 2nd dim");
if (set[4].style &&
if (set[4].style &&
(domain->boundary[2][0] >= 2 || domain->boundary[2][1] >= 2))
error->all(FLERR,"Cannot use fix deform tilt on a shrink-wrapped 2nd dim");
if (set[4].style &&
if (set[4].style &&
(domain->boundary[1][0] >= 2 || domain->boundary[1][1] >= 2))
error->all(FLERR,"Cannot use fix deform tilt on a shrink-wrapped 2nd dim");
@ -253,8 +253,8 @@ FixDeform::FixDeform(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
int flag = 0;
for (int i = 0; i < 6; i++)
if (set[i].style == FINAL || set[i].style == DELTA ||
set[i].style == VEL || set[i].style == WIGGLE) flag = 1;
if (set[i].style == FINAL || set[i].style == DELTA ||
set[i].style == VEL || set[i].style == WIGGLE) flag = 1;
if (flag && scaleflag && domain->lattice == NULL)
error->all(FLERR,"Use of fix deform with undefined lattice");
@ -304,25 +304,25 @@ FixDeform::FixDeform(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
if (set[other1].style == NONE) {
if (set[other2].style == NONE || set[other2].style == VOLUME)
error->all(FLERR,"Fix deform volume setting is invalid");
error->all(FLERR,"Fix deform volume setting is invalid");
set[i].substyle = ONE_FROM_ONE;
set[i].fixed = other1;
set[i].dynamic1 = other2;
} else if (set[other2].style == NONE) {
if (set[other1].style == NONE || set[other1].style == VOLUME)
error->all(FLERR,"Fix deform volume setting is invalid");
error->all(FLERR,"Fix deform volume setting is invalid");
set[i].substyle = ONE_FROM_ONE;
set[i].fixed = other2;
set[i].dynamic1 = other1;
} else if (set[other1].style == VOLUME) {
if (set[other2].style == NONE || set[other2].style == VOLUME)
error->all(FLERR,"Fix deform volume setting is invalid");
error->all(FLERR,"Fix deform volume setting is invalid");
set[i].substyle = TWO_FROM_ONE;
set[i].fixed = other1;
set[i].dynamic1 = other2;
} else if (set[other2].style == VOLUME) {
if (set[other1].style == NONE || set[other1].style == VOLUME)
error->all(FLERR,"Fix deform volume setting is invalid");
error->all(FLERR,"Fix deform volume setting is invalid");
set[i].substyle = TWO_FROM_ONE;
set[i].fixed = other2;
set[i].dynamic1 = other1;
@ -360,7 +360,7 @@ FixDeform::FixDeform(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
nrigid = 0;
rfix = NULL;
flip = 0;
if (force_reneighbor) irregular = new Irregular(lmp);
else irregular = NULL;
@ -385,7 +385,7 @@ FixDeform::~FixDeform()
double *h_rate = domain->h_rate;
double *h_ratelo = domain->h_ratelo;
h_rate[0] = h_rate[1] = h_rate[2] =
h_rate[0] = h_rate[1] = h_rate[2] =
h_rate[3] = h_rate[4] = h_rate[5] = 0.0;
h_ratelo[0] = h_ratelo[1] = h_ratelo[2] = 0.0;
}
@ -426,12 +426,12 @@ void FixDeform::init()
for (int i = 0; i < 6; i++) {
if (set[i].style != VARIABLE) continue;
set[i].hvar = input->variable->find(set[i].hstr);
if (set[i].hvar < 0)
if (set[i].hvar < 0)
error->all(FLERR,"Variable name for fix deform does not exist");
if (!input->variable->equalstyle(set[i].hvar))
error->all(FLERR,"Variable for fix deform is invalid style");
set[i].hratevar = input->variable->find(set[i].hratestr);
if (set[i].hratevar < 0)
if (set[i].hratevar < 0)
error->all(FLERR,"Variable name for fix deform does not exist");
if (!input->variable->equalstyle(set[i].hratevar))
error->all(FLERR,"Variable for fix deform is invalid style");
@ -461,30 +461,30 @@ void FixDeform::init()
set[i].lo_stop = set[i].lo_start + set[i].dlo;
set[i].hi_stop = set[i].hi_start + set[i].dhi;
} else if (set[i].style == SCALE) {
set[i].lo_stop = 0.5*(set[i].lo_start+set[i].hi_start) -
0.5*set[i].scale*(set[i].hi_start-set[i].lo_start);
set[i].hi_stop = 0.5*(set[i].lo_start+set[i].hi_start) +
0.5*set[i].scale*(set[i].hi_start-set[i].lo_start);
set[i].lo_stop = 0.5*(set[i].lo_start+set[i].hi_start) -
0.5*set[i].scale*(set[i].hi_start-set[i].lo_start);
set[i].hi_stop = 0.5*(set[i].lo_start+set[i].hi_start) +
0.5*set[i].scale*(set[i].hi_start-set[i].lo_start);
} else if (set[i].style == VEL) {
set[i].lo_stop = set[i].lo_start - 0.5*delt*set[i].vel;
set[i].hi_stop = set[i].hi_start + 0.5*delt*set[i].vel;
} else if (set[i].style == ERATE) {
set[i].lo_stop = set[i].lo_start -
0.5*delt*set[i].rate * (set[i].hi_start-set[i].lo_start);
set[i].hi_stop = set[i].hi_start +
0.5*delt*set[i].rate * (set[i].hi_start-set[i].lo_start);
set[i].lo_stop = set[i].lo_start -
0.5*delt*set[i].rate * (set[i].hi_start-set[i].lo_start);
set[i].hi_stop = set[i].hi_start +
0.5*delt*set[i].rate * (set[i].hi_start-set[i].lo_start);
if (set[i].hi_stop <= set[i].lo_stop)
error->all(FLERR,"Final box dimension due to fix deform is < 0.0");
error->all(FLERR,"Final box dimension due to fix deform is < 0.0");
} else if (set[i].style == TRATE) {
set[i].lo_stop = 0.5*(set[i].lo_start+set[i].hi_start) -
0.5*((set[i].hi_start-set[i].lo_start) * exp(set[i].rate*delt));
set[i].hi_stop = 0.5*(set[i].lo_start+set[i].hi_start) +
0.5*((set[i].hi_start-set[i].lo_start) * exp(set[i].rate*delt));
set[i].lo_stop = 0.5*(set[i].lo_start+set[i].hi_start) -
0.5*((set[i].hi_start-set[i].lo_start) * exp(set[i].rate*delt));
set[i].hi_stop = 0.5*(set[i].lo_start+set[i].hi_start) +
0.5*((set[i].hi_start-set[i].lo_start) * exp(set[i].rate*delt));
} else if (set[i].style == WIGGLE) {
set[i].lo_stop = set[i].lo_start -
0.5*set[i].amplitude * sin(TWOPI*delt/set[i].tperiod);
0.5*set[i].amplitude * sin(TWOPI*delt/set[i].tperiod);
set[i].hi_stop = set[i].hi_start +
0.5*set[i].amplitude * sin(TWOPI*delt/set[i].tperiod);
0.5*set[i].amplitude * sin(TWOPI*delt/set[i].tperiod);
}
}
@ -502,52 +502,52 @@ void FixDeform::init()
} else if (set[i].style == VEL) {
set[i].tilt_stop = set[i].tilt_start + delt*set[i].vel;
} else if (set[i].style == ERATE) {
if (i == 3) set[i].tilt_stop = set[i].tilt_start +
delt*set[i].rate * (set[2].hi_start-set[2].lo_start);
if (i == 4) set[i].tilt_stop = set[i].tilt_start +
delt*set[i].rate * (set[2].hi_start-set[2].lo_start);
if (i == 5) set[i].tilt_stop = set[i].tilt_start +
delt*set[i].rate * (set[1].hi_start-set[1].lo_start);
if (i == 3) set[i].tilt_stop = set[i].tilt_start +
delt*set[i].rate * (set[2].hi_start-set[2].lo_start);
if (i == 4) set[i].tilt_stop = set[i].tilt_start +
delt*set[i].rate * (set[2].hi_start-set[2].lo_start);
if (i == 5) set[i].tilt_stop = set[i].tilt_start +
delt*set[i].rate * (set[1].hi_start-set[1].lo_start);
} else if (set[i].style == TRATE) {
set[i].tilt_stop = set[i].tilt_start * exp(set[i].rate*delt);
} else if (set[i].style == WIGGLE) {
set[i].tilt_stop = set[i].tilt_start +
set[i].amplitude * sin(TWOPI*delt/set[i].tperiod);
set[i].amplitude * sin(TWOPI*delt/set[i].tperiod);
// compute min/max for WIGGLE = extrema tilt factor will ever reach
if (set[i].amplitude >= 0.0) {
if (delt < 0.25*set[i].tperiod) {
set[i].tilt_min = set[i].tilt_start;
set[i].tilt_max = set[i].tilt_start +
set[i].amplitude*sin(TWOPI*delt/set[i].tperiod);
} else if (delt < 0.5*set[i].tperiod) {
set[i].tilt_min = set[i].tilt_start;
set[i].tilt_max = set[i].tilt_start + set[i].amplitude;
} else if (delt < 0.75*set[i].tperiod) {
set[i].tilt_min = set[i].tilt_start -
set[i].amplitude*sin(TWOPI*delt/set[i].tperiod);
set[i].tilt_max = set[i].tilt_start + set[i].amplitude;
} else {
set[i].tilt_min = set[i].tilt_start - set[i].amplitude;
set[i].tilt_max = set[i].tilt_start + set[i].amplitude;
}
if (delt < 0.25*set[i].tperiod) {
set[i].tilt_min = set[i].tilt_start;
set[i].tilt_max = set[i].tilt_start +
set[i].amplitude*sin(TWOPI*delt/set[i].tperiod);
} else if (delt < 0.5*set[i].tperiod) {
set[i].tilt_min = set[i].tilt_start;
set[i].tilt_max = set[i].tilt_start + set[i].amplitude;
} else if (delt < 0.75*set[i].tperiod) {
set[i].tilt_min = set[i].tilt_start -
set[i].amplitude*sin(TWOPI*delt/set[i].tperiod);
set[i].tilt_max = set[i].tilt_start + set[i].amplitude;
} else {
set[i].tilt_min = set[i].tilt_start - set[i].amplitude;
set[i].tilt_max = set[i].tilt_start + set[i].amplitude;
}
} else {
if (delt < 0.25*set[i].tperiod) {
set[i].tilt_min = set[i].tilt_start -
set[i].amplitude*sin(TWOPI*delt/set[i].tperiod);
set[i].tilt_max = set[i].tilt_start;
} else if (delt < 0.5*set[i].tperiod) {
set[i].tilt_min = set[i].tilt_start - set[i].amplitude;
set[i].tilt_max = set[i].tilt_start;
} else if (delt < 0.75*set[i].tperiod) {
set[i].tilt_min = set[i].tilt_start - set[i].amplitude;
set[i].tilt_max = set[i].tilt_start +
set[i].amplitude*sin(TWOPI*delt/set[i].tperiod);
} else {
set[i].tilt_min = set[i].tilt_start - set[i].amplitude;
set[i].tilt_max = set[i].tilt_start + set[i].amplitude;
}
if (delt < 0.25*set[i].tperiod) {
set[i].tilt_min = set[i].tilt_start -
set[i].amplitude*sin(TWOPI*delt/set[i].tperiod);
set[i].tilt_max = set[i].tilt_start;
} else if (delt < 0.5*set[i].tperiod) {
set[i].tilt_min = set[i].tilt_start - set[i].amplitude;
set[i].tilt_max = set[i].tilt_start;
} else if (delt < 0.75*set[i].tperiod) {
set[i].tilt_min = set[i].tilt_start - set[i].amplitude;
set[i].tilt_max = set[i].tilt_start +
set[i].amplitude*sin(TWOPI*delt/set[i].tperiod);
} else {
set[i].tilt_min = set[i].tilt_start - set[i].amplitude;
set[i].tilt_max = set[i].tilt_start + set[i].amplitude;
}
}
}
}
@ -576,10 +576,10 @@ void FixDeform::init()
hi = set[3].tilt_max;
} else lo = hi = set[3].tilt_stop;
if (lo/(set[1].hi_start-set[1].lo_start) < -0.5 ||
hi/(set[1].hi_start-set[1].lo_start) > 0.5) flag = 1;
hi/(set[1].hi_start-set[1].lo_start) > 0.5) flag = 1;
if (set[1].style) {
if (lo/(set[1].hi_stop-set[1].lo_stop) < -0.5 ||
hi/(set[1].hi_stop-set[1].lo_stop) > 0.5) flag = 1;
hi/(set[1].hi_stop-set[1].lo_stop) > 0.5) flag = 1;
}
if (flag) error->all(FLERR,"Fix deform is changing yz too much with xy");
}
@ -594,12 +594,12 @@ void FixDeform::init()
for (int i = 0; i < 3; i++) {
h_rate[i] = h_ratelo[i] = 0.0;
if (set[i].style == FINAL || set[i].style == DELTA ||
set[i].style == SCALE || set[i].style == VEL ||
set[i].style == ERATE) {
set[i].style == SCALE || set[i].style == VEL ||
set[i].style == ERATE) {
double dlo_dt,dhi_dt;
if (delt != 0.0) {
dlo_dt = (set[i].lo_stop - set[i].lo_start) / delt;
dhi_dt = (set[i].hi_stop - set[i].hi_start) / delt;
dlo_dt = (set[i].lo_stop - set[i].lo_start) / delt;
dhi_dt = (set[i].hi_stop - set[i].hi_start) / delt;
} else dlo_dt = dhi_dt = 0.0;
h_rate[i] = dhi_dt - dlo_dt;
h_ratelo[i] = dlo_dt;
@ -608,13 +608,13 @@ void FixDeform::init()
for (int i = 3; i < 6; i++) {
h_rate[i] = 0.0;
if (set[i].style == FINAL || set[i].style == DELTA ||
set[i].style == VEL || set[i].style == ERATE) {
if (set[i].style == FINAL || set[i].style == DELTA ||
set[i].style == VEL || set[i].style == ERATE) {
if (delt != 0.0)
h_rate[i] = (set[i].tilt_stop - set[i].tilt_start) / delt;
h_rate[i] = (set[i].tilt_stop - set[i].tilt_start) / delt;
else h_rate[i] = 0.0;
}
}
}
// detect if any rigid fixes exist so rigid bodies can be rescaled
// rfix[] = indices to each fix rigid
@ -693,20 +693,20 @@ void FixDeform::end_of_step()
set[i].hi_target = domain->boxhi[i];
} else if (set[i].style == TRATE) {
double delt = (update->ntimestep - update->beginstep) * update->dt;
set[i].lo_target = 0.5*(set[i].lo_start+set[i].hi_start) -
0.5*((set[i].hi_start-set[i].lo_start) * exp(set[i].rate*delt));
set[i].hi_target = 0.5*(set[i].lo_start+set[i].hi_start) +
0.5*((set[i].hi_start-set[i].lo_start) * exp(set[i].rate*delt));
set[i].lo_target = 0.5*(set[i].lo_start+set[i].hi_start) -
0.5*((set[i].hi_start-set[i].lo_start) * exp(set[i].rate*delt));
set[i].hi_target = 0.5*(set[i].lo_start+set[i].hi_start) +
0.5*((set[i].hi_start-set[i].lo_start) * exp(set[i].rate*delt));
h_rate[i] = set[i].rate * domain->h[i];
h_ratelo[i] = -0.5*h_rate[i];
} else if (set[i].style == WIGGLE) {
double delt = (update->ntimestep - update->beginstep) * update->dt;
set[i].lo_target = set[i].lo_start -
0.5*set[i].amplitude * sin(TWOPI*delt/set[i].tperiod);
0.5*set[i].amplitude * sin(TWOPI*delt/set[i].tperiod);
set[i].hi_target = set[i].hi_start +
0.5*set[i].amplitude * sin(TWOPI*delt/set[i].tperiod);
h_rate[i] = TWOPI/set[i].tperiod * set[i].amplitude *
cos(TWOPI*delt/set[i].tperiod);
0.5*set[i].amplitude * sin(TWOPI*delt/set[i].tperiod);
h_rate[i] = TWOPI/set[i].tperiod * set[i].amplitude *
cos(TWOPI*delt/set[i].tperiod);
h_ratelo[i] = -0.5*h_rate[i];
} else if (set[i].style == VARIABLE) {
double del = input->variable->compute_equal(set[i].hvar);
@ -715,10 +715,10 @@ void FixDeform::end_of_step()
h_rate[i] = input->variable->compute_equal(set[i].hratevar);
h_ratelo[i] = -0.5*h_rate[i];
} else if (set[i].style != VOLUME) {
set[i].lo_target = set[i].lo_start +
delta*(set[i].lo_stop - set[i].lo_start);
set[i].hi_target = set[i].hi_start +
delta*(set[i].hi_stop - set[i].hi_start);
set[i].lo_target = set[i].lo_start +
delta*(set[i].lo_stop - set[i].lo_start);
set[i].hi_target = set[i].hi_start +
delta*(set[i].hi_stop - set[i].hi_start);
}
}
@ -730,45 +730,45 @@ void FixDeform::end_of_step()
if (set[i].substyle == ONE_FROM_ONE) {
set[i].lo_target = 0.5*(set[i].lo_start+set[i].hi_start) -
0.5*(set[i].vol_start /
(set[set[i].dynamic1].hi_target -
set[set[i].dynamic1].lo_target) /
(set[set[i].fixed].hi_start-set[set[i].fixed].lo_start));
0.5*(set[i].vol_start /
(set[set[i].dynamic1].hi_target -
set[set[i].dynamic1].lo_target) /
(set[set[i].fixed].hi_start-set[set[i].fixed].lo_start));
set[i].hi_target = 0.5*(set[i].lo_start+set[i].hi_start) +
0.5*(set[i].vol_start /
(set[set[i].dynamic1].hi_target -
set[set[i].dynamic1].lo_target) /
(set[set[i].fixed].hi_start-set[set[i].fixed].lo_start));
0.5*(set[i].vol_start /
(set[set[i].dynamic1].hi_target -
set[set[i].dynamic1].lo_target) /
(set[set[i].fixed].hi_start-set[set[i].fixed].lo_start));
} else if (set[i].substyle == ONE_FROM_TWO) {
set[i].lo_target = 0.5*(set[i].lo_start+set[i].hi_start) -
0.5*(set[i].vol_start /
(set[set[i].dynamic1].hi_target -
set[set[i].dynamic1].lo_target) /
(set[set[i].dynamic2].hi_target -
set[set[i].dynamic2].lo_target));
0.5*(set[i].vol_start /
(set[set[i].dynamic1].hi_target -
set[set[i].dynamic1].lo_target) /
(set[set[i].dynamic2].hi_target -
set[set[i].dynamic2].lo_target));
set[i].hi_target = 0.5*(set[i].lo_start+set[i].hi_start) +
0.5*(set[i].vol_start /
(set[set[i].dynamic1].hi_target -
set[set[i].dynamic1].lo_target) /
(set[set[i].dynamic2].hi_target -
set[set[i].dynamic2].lo_target));
0.5*(set[i].vol_start /
(set[set[i].dynamic1].hi_target -
set[set[i].dynamic1].lo_target) /
(set[set[i].dynamic2].hi_target -
set[set[i].dynamic2].lo_target));
} else if (set[i].substyle == TWO_FROM_ONE) {
set[i].lo_target = 0.5*(set[i].lo_start+set[i].hi_start) -
0.5*sqrt(set[i].vol_start /
(set[set[i].dynamic1].hi_target -
set[set[i].dynamic1].lo_target) /
(set[set[i].fixed].hi_start -
set[set[i].fixed].lo_start) *
(set[i].hi_start - set[i].lo_start));
0.5*sqrt(set[i].vol_start /
(set[set[i].dynamic1].hi_target -
set[set[i].dynamic1].lo_target) /
(set[set[i].fixed].hi_start -
set[set[i].fixed].lo_start) *
(set[i].hi_start - set[i].lo_start));
set[i].hi_target = 0.5*(set[i].lo_start+set[i].hi_start) +
0.5*sqrt(set[i].vol_start /
(set[set[i].dynamic1].hi_target -
set[set[i].dynamic1].lo_target) /
(set[set[i].fixed].hi_start -
set[set[i].fixed].lo_start) *
(set[i].hi_start - set[i].lo_start));
0.5*sqrt(set[i].vol_start /
(set[set[i].dynamic1].hi_target -
set[set[i].dynamic1].lo_target) /
(set[set[i].fixed].hi_start -
set[set[i].fixed].lo_start) *
(set[i].hi_start - set[i].lo_start));
}
}
@ -784,26 +784,26 @@ void FixDeform::end_of_step()
for (i = 3; i < 6; i++) {
if (set[i].style == NONE) {
if (i == 5) set[i].tilt_target = domain->xy;
else if (i == 4) set[i].tilt_target = domain->xz;
else if (i == 3) set[i].tilt_target = domain->yz;
if (i == 5) set[i].tilt_target = domain->xy;
else if (i == 4) set[i].tilt_target = domain->xz;
else if (i == 3) set[i].tilt_target = domain->yz;
} else if (set[i].style == TRATE) {
double delt = (update->ntimestep - update->beginstep) * update->dt;
set[i].tilt_target = set[i].tilt_start * exp(set[i].rate*delt);
h_rate[i] = set[i].rate * domain->h[i];
double delt = (update->ntimestep - update->beginstep) * update->dt;
set[i].tilt_target = set[i].tilt_start * exp(set[i].rate*delt);
h_rate[i] = set[i].rate * domain->h[i];
} else if (set[i].style == WIGGLE) {
double delt = (update->ntimestep - update->beginstep) * update->dt;
set[i].tilt_target = set[i].tilt_start +
set[i].amplitude * sin(TWOPI*delt/set[i].tperiod);
h_rate[i] = TWOPI/set[i].tperiod * set[i].amplitude *
cos(TWOPI*delt/set[i].tperiod);
double delt = (update->ntimestep - update->beginstep) * update->dt;
set[i].tilt_target = set[i].tilt_start +
set[i].amplitude * sin(TWOPI*delt/set[i].tperiod);
h_rate[i] = TWOPI/set[i].tperiod * set[i].amplitude *
cos(TWOPI*delt/set[i].tperiod);
} else if (set[i].style == VARIABLE) {
double delta_tilt = input->variable->compute_equal(set[i].hvar);
set[i].tilt_target = set[i].tilt_start + delta_tilt;
h_rate[i] = input->variable->compute_equal(set[i].hratevar);
double delta_tilt = input->variable->compute_equal(set[i].hvar);
set[i].tilt_target = set[i].tilt_start + delta_tilt;
h_rate[i] = input->variable->compute_equal(set[i].hratevar);
} else {
set[i].tilt_target = set[i].tilt_start +
delta*(set[i].tilt_stop - set[i].tilt_start);
set[i].tilt_target = set[i].tilt_start +
delta*(set[i].tilt_stop - set[i].tilt_start);
}
// tilt_target can be large positive or large negative value
@ -818,12 +818,12 @@ void FixDeform::end_of_step()
double current = h[i]/h[idenom];
while (set[i].tilt_target/denom - current > 0.0)
set[i].tilt_target -= denom;
set[i].tilt_target -= denom;
while (set[i].tilt_target/denom - current < 0.0)
set[i].tilt_target += denom;
if (fabs(set[i].tilt_target/denom - 1.0 - current) <
fabs(set[i].tilt_target/denom - current))
set[i].tilt_target -= denom;
set[i].tilt_target += denom;
if (fabs(set[i].tilt_target/denom - 1.0 - current) <
fabs(set[i].tilt_target/denom - current))
set[i].tilt_target -= denom;
}
}
@ -843,46 +843,46 @@ void FixDeform::end_of_step()
double yprd = set[1].hi_target - set[1].lo_target;
double xprdinv = 1.0 / xprd;
double yprdinv = 1.0 / yprd;
if (set[3].tilt_target*yprdinv < -0.5 ||
set[3].tilt_target*yprdinv > 0.5 ||
set[4].tilt_target*xprdinv < -0.5 ||
set[4].tilt_target*xprdinv > 0.5 ||
set[5].tilt_target*xprdinv < -0.5 ||
set[5].tilt_target*xprdinv > 0.5) {
if (set[3].tilt_target*yprdinv < -0.5 ||
set[3].tilt_target*yprdinv > 0.5 ||
set[4].tilt_target*xprdinv < -0.5 ||
set[4].tilt_target*xprdinv > 0.5 ||
set[5].tilt_target*xprdinv < -0.5 ||
set[5].tilt_target*xprdinv > 0.5) {
set[3].tilt_flip = set[3].tilt_target;
set[4].tilt_flip = set[4].tilt_target;
set[5].tilt_flip = set[5].tilt_target;
flipxy = flipxz = flipyz = 0;
if (domain->yperiodic) {
if (set[3].tilt_flip*yprdinv < -0.5) {
set[3].tilt_flip += yprd;
set[4].tilt_flip += set[5].tilt_flip;
flipyz = 1;
} else if (set[3].tilt_flip*yprdinv > 0.5) {
set[3].tilt_flip -= yprd;
set[4].tilt_flip -= set[5].tilt_flip;
flipyz = -1;
}
if (set[3].tilt_flip*yprdinv < -0.5) {
set[3].tilt_flip += yprd;
set[4].tilt_flip += set[5].tilt_flip;
flipyz = 1;
} else if (set[3].tilt_flip*yprdinv > 0.5) {
set[3].tilt_flip -= yprd;
set[4].tilt_flip -= set[5].tilt_flip;
flipyz = -1;
}
}
if (domain->xperiodic) {
if (set[4].tilt_flip*xprdinv < -0.5) {
set[4].tilt_flip += xprd;
flipxz = 1;
}
if (set[4].tilt_flip*xprdinv > 0.5) {
set[4].tilt_flip -= xprd;
flipxz = -1;
}
if (set[5].tilt_flip*xprdinv < -0.5) {
set[5].tilt_flip += xprd;
flipxy = 1;
}
if (set[5].tilt_flip*xprdinv > 0.5) {
set[5].tilt_flip -= xprd;
flipxy = -1;
}
if (set[4].tilt_flip*xprdinv < -0.5) {
set[4].tilt_flip += xprd;
flipxz = 1;
}
if (set[4].tilt_flip*xprdinv > 0.5) {
set[4].tilt_flip -= xprd;
flipxz = -1;
}
if (set[5].tilt_flip*xprdinv < -0.5) {
set[5].tilt_flip += xprd;
flipxy = 1;
}
if (set[5].tilt_flip*xprdinv > 0.5) {
set[5].tilt_flip -= xprd;
flipxy = -1;
}
}
flip = 0;
@ -900,11 +900,11 @@ void FixDeform::end_of_step()
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
domain->x2lamda(x[i],x[i]);
domain->x2lamda(x[i],x[i]);
if (nrigid)
for (i = 0; i < nrigid; i++)
modify->fix[rfix[i]]->deform(0);
modify->fix[rfix[i]]->deform(0);
}
// reset global and local box to new size/shape
@ -940,11 +940,11 @@ void FixDeform::end_of_step()
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
domain->lamda2x(x[i],x[i]);
domain->lamda2x(x[i],x[i]);
if (nrigid)
for (i = 0; i < nrigid; i++)
modify->fix[rfix[i]]->deform(1);
modify->fix[rfix[i]]->deform(1);
}
// redo KSpace coeffs since box has changed