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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4589 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2010-08-25 17:03:55 +00:00
parent 02adb67715
commit a5f54fa1e2
16 changed files with 160 additions and 144 deletions
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107
src/dump_custom.cpp
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@ -38,7 +38,7 @@ enum{ID,MOL,TYPE,MASS,
X,Y,Z,XS,YS,ZS,XSTRI,YSTRI,ZSTRI,XU,YU,ZU,XUTRI,YUTRI,ZUTRI,IX,IY,IZ,
VX,VY,VZ,FX,FY,FZ,
Q,MUX,MUY,MUZ,RADIUS,OMEGAX,OMEGAY,OMEGAZ,ANGMOMX,ANGMOMY,ANGMOMZ,
QUATW,QUATI,QUATJ,QUATK,TQX,TQY,TQZ,SPIN,ERADIUS,EVEL,EFORCE,
QUATW,QUATI,QUATJ,QUATK,TQX,TQY,TQZ,SPIN,ERADIUS,ERVEL,ERFORCE,
COMPUTE,FIX,VARIABLE};
enum{LT,LE,GT,GE,EQ,NEQ};
enum{INT,DOUBLE};
@ -693,15 +693,15 @@ int DumpCustom::count()
error->all("Threshhold for an atom property that isn't allocated");
ptr = atom->eradius;
nstride = 1;
} else if (thresh_array[ithresh] == EVEL) {
if (!atom->evel_flag)
} else if (thresh_array[ithresh] == ERVEL) {
if (!atom->ervel_flag)
error->all("Threshhold for an atom property that isn't allocated");
ptr = atom->evel;
ptr = atom->ervel;
nstride = 1;
} else if (thresh_array[ithresh] == EFORCE) {
if (!atom->eforce_flag)
} else if (thresh_array[ithresh] == ERFORCE) {
if (!atom->erforce_flag)
error->all("Threshhold for an atom property that isn't allocated");
ptr = atom->eforce;
ptr = atom->erforce;
nstride = 1;
} else if (thresh_array[ithresh] == COMPUTE) {
@ -1008,15 +1008,15 @@ void DumpCustom::parse_fields(int narg, char **arg)
error->all("Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_eradius;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"evel") == 0) {
if (!atom->evel_flag)
} else if (strcmp(arg[iarg],"ervel") == 0) {
if (!atom->ervel_flag)
error->all("Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_evel;
pack_choice[i] = &DumpCustom::pack_ervel;
vtype[i] = DOUBLE;
} else if (strcmp(arg[iarg],"eforce") == 0) {
if (!atom->evel_flag)
} else if (strcmp(arg[iarg],"erforce") == 0) {
if (!atom->erforce_flag)
error->all("Dumping an atom quantity that isn't allocated");
pack_choice[i] = &DumpCustom::pack_eforce;
pack_choice[i] = &DumpCustom::pack_erforce;
vtype[i] = DOUBLE;
// compute value = c_ID
@ -1306,8 +1306,8 @@ int DumpCustom::modify_param(int narg, char **arg)
else if (strcmp(arg[1],"spin") == 0) thresh_array[nthresh] = SPIN;
else if (strcmp(arg[1],"eradius") == 0) thresh_array[nthresh] = ERADIUS;
else if (strcmp(arg[1],"evel") == 0) thresh_array[nthresh] = EVEL;
else if (strcmp(arg[1],"eforce") == 0) thresh_array[nthresh] = EFORCE;
else if (strcmp(arg[1],"ervel") == 0) thresh_array[nthresh] = ERVEL;
else if (strcmp(arg[1],"erforce") == 0) thresh_array[nthresh] = ERFORCE;
// compute value = c_ID
// if no trailing [], then arg is set to 0, else arg is between []
@ -2246,71 +2246,44 @@ void DumpCustom::pack_spin(int n)
}
}
/* ----------------------------------------------------------------------
different interpretation of electron radius
depending on dynamics vs minimization
------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_eradius(int n)
{
double *eradius = atom->eradius;
int *spin = atom->spin;
int nlocal = atom->nlocal;
if (update->whichflag == 1) {
for (int i = 0; i < nlocal; i++)
if (choose[i]) {
buf[n] = eradius[i];
n += size_one;
}
} else {
for (int i = 0; i < nlocal; i++)
if (choose[i]) {
if (spin[i]) buf[n] = exp(eradius[i]);
else buf[n] = 0.0;
n += size_one;
}
}
}
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_evel(int n)
{
double *evel = atom->evel;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
if (choose[i]) {
buf[n] = evel[i];
buf[n] = eradius[i];
n += size_one;
}
}
/* ----------------------------------------------------------------------
different interpretation of electron radial force
depending on dynamics vs minimization
------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_eforce(int n)
void DumpCustom::pack_ervel(int n)
{
double *eradius = atom->eradius;
double *eforce = atom->eforce;
int *spin = atom->spin;
double *ervel = atom->ervel;
int nlocal = atom->nlocal;
if (update->whichflag == 1) {
for (int i = 0; i < nlocal; i++)
if (choose[i]) {
buf[n] = eforce[i];
n += size_one;
}
} else {
for (int i = 0; i < nlocal; i++)
if (choose[i]) {
if (spin[i]) buf[n] = eforce[i]/exp(eradius[i]);
else buf[n] = 0.0;
n += size_one;
}
}
for (int i = 0; i < nlocal; i++)
if (choose[i]) {
buf[n] = ervel[i];
n += size_one;
}
}
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_erforce(int n)
{
double *erforce = atom->erforce;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
if (choose[i]) {
buf[n] = erforce[i];
n += size_one;
}
}