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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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104
src/pair_hybrid.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.
@ -82,12 +82,12 @@ void PairHybrid::compute(int eflag, int vflag)
// incoming vflag = 2, then
// reset vflag as if global component were 1
// necessary since one or more sub-styles cannot compute virial as F dot r
if (no_virial_fdotr_compute && vflag % 4 == 2) vflag = 1 + vflag/4 * 4;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = eflag_global = vflag_global =
eflag_atom = vflag_atom = 0;
else evflag = vflag_fdotr = eflag_global = vflag_global =
eflag_atom = vflag_atom = 0;
// check if global component of incoming vflag = 2
// if so, reset vflag passed to substyle as if it were 0
@ -118,8 +118,8 @@ void PairHybrid::compute(int eflag, int vflag)
if (force->newton_pair) n += atom->nghost;
double **vatom_substyle = styles[m]->vatom;
for (i = 0; i < n; i++)
for (j = 0; j < 6; j++)
vatom[i][j] += vatom_substyle[i][j];
for (j = 0; j < 6; j++)
vatom[i][j] += vatom_substyle[i][j];
}
}
@ -151,7 +151,7 @@ void PairHybrid::compute_outer(int eflag, int vflag)
}
/* ----------------------------------------------------------------------
allocate all arrays
allocate all arrays
------------------------------------------------------------------------- */
void PairHybrid::allocate()
@ -221,9 +221,9 @@ void PairHybrid::settings(int narg, char **arg)
iarg = 0;
nstyles = 0;
while (iarg < narg) {
if (strcmp(arg[iarg],"hybrid") == 0)
if (strcmp(arg[iarg],"hybrid") == 0)
error->all(FLERR,"Pair style hybrid cannot have hybrid as an argument");
if (strcmp(arg[iarg],"none") == 0)
if (strcmp(arg[iarg],"none") == 0)
error->all(FLERR,"Pair style hybrid cannot have none as an argument");
styles[nstyles] = force->new_pair(arg[iarg],lmp->suffix,dummy);
int n = strlen(arg[iarg]) + 1;
@ -248,7 +248,7 @@ void PairHybrid::settings(int narg, char **arg)
for (int j = 0; j < nstyles; j++) {
if (strcmp(keywords[j],keywords[i]) == 0) count++;
if (j == i) multiple[i] = count;
}
}
if (count == 1) multiple[i] = 0;
}
@ -258,7 +258,7 @@ void PairHybrid::settings(int narg, char **arg)
if (styles[m]) comm_forward = MAX(comm_forward,styles[m]->comm_forward);
if (styles[m]) comm_reverse = MAX(comm_reverse,styles[m]->comm_reverse);
if (styles[m]) comm_reverse_off = MAX(comm_reverse_off,
styles[m]->comm_reverse_off);
styles[m]->comm_reverse_off);
}
// single_enable = 1 if any sub-style is set
@ -313,13 +313,13 @@ void PairHybrid::coeff(int narg, char **arg)
multflag = 0;
if (strcmp(arg[2],keywords[m]) == 0) {
if (multiple[m]) {
multflag = 1;
if (narg < 4) error->all(FLERR,"Incorrect args for pair coefficients");
if (!isdigit(arg[3][0]))
error->all(FLERR,"Incorrect args for pair coefficients");
int index = atoi(arg[3]);
if (index == multiple[m]) break;
else continue;
multflag = 1;
if (narg < 4) error->all(FLERR,"Incorrect args for pair coefficients");
if (!isdigit(arg[3][0]))
error->all(FLERR,"Incorrect args for pair coefficients");
int index = atoi(arg[3]);
if (index == multiple[m]) break;
else continue;
} else break;
}
}
@ -348,10 +348,10 @@ void PairHybrid::coeff(int narg, char **arg)
if (!none && styles[m]->one_coeff)
for (int i = 1; i <= atom->ntypes; i++)
for (int j = i; j <= atom->ntypes; j++)
if (nmap[i][j] && map[i][j][0] == m) {
setflag[i][j] = 0;
nmap[i][j] = 0;
}
if (nmap[i][j] && map[i][j][0] == m) {
setflag[i][j] = 0;
nmap[i][j] = 0;
}
// set setflag and which type pairs map to which sub-style
// if sub-style is none: set hybrid setflag, wipe out map
@ -362,14 +362,14 @@ void PairHybrid::coeff(int narg, char **arg)
for (int i = ilo; i <= ihi; i++) {
for (int j = MAX(jlo,i); j <= jhi; j++) {
if (none) {
setflag[i][j] = 1;
nmap[i][j] = 0;
count++;
setflag[i][j] = 1;
nmap[i][j] = 0;
count++;
} else if (styles[m]->setflag[i][j]) {
setflag[i][j] = 1;
nmap[i][j] = 1;
map[i][j][0] = m;
count++;
setflag[i][j] = 1;
nmap[i][j] = 1;
map[i][j][0] = m;
count++;
}
}
}
@ -393,8 +393,8 @@ void PairHybrid::init_style()
used = 0;
for (itype = 1; itype <= ntypes; itype++)
for (jtype = itype; jtype <= ntypes; jtype++)
for (m = 0; m < nmap[itype][jtype]; m++)
if (map[itype][jtype][m] == istyle) used = 1;
for (m = 0; m < nmap[itype][jtype]; m++)
if (map[itype][jtype][m] == istyle) used = 1;
if (used == 0) error->all(FLERR,"Pair hybrid sub-style is not used");
}
@ -428,23 +428,23 @@ void PairHybrid::init_style()
for (itype = 1; itype <= ntypes; itype++)
for (jtype = 1; jtype <= ntypes; jtype++)
ijskip[itype][jtype] = 1;
ijskip[itype][jtype] = 1;
for (itype = 1; itype <= ntypes; itype++)
for (jtype = itype; jtype <= ntypes; jtype++) {
for (m = 0; m < nmap[itype][jtype]; m++)
if (map[itype][jtype][m] == istyle)
ijskip[itype][jtype] = ijskip[jtype][itype] = 0;
if (nmap[itype][jtype] == 0 &&
nmap[itype][itype] == 1 && map[itype][itype][0] == istyle &&
nmap[jtype][jtype] == 1 && map[jtype][jtype][0] == istyle)
ijskip[itype][jtype] = ijskip[jtype][itype] = 0;
for (m = 0; m < nmap[itype][jtype]; m++)
if (map[itype][jtype][m] == istyle)
ijskip[itype][jtype] = ijskip[jtype][itype] = 0;
if (nmap[itype][jtype] == 0 &&
nmap[itype][itype] == 1 && map[itype][itype][0] == istyle &&
nmap[jtype][jtype] == 1 && map[jtype][jtype][0] == istyle)
ijskip[itype][jtype] = ijskip[jtype][itype] = 0;
}
for (itype = 1; itype <= ntypes; itype++) {
iskip[itype] = 1;
for (jtype = 1; jtype <= ntypes; jtype++)
if (ijskip[itype][jtype] == 0) iskip[itype] = 0;
if (ijskip[itype][jtype] == 0) iskip[itype] = 0;
}
// if any skipping occurs
@ -454,7 +454,7 @@ void PairHybrid::init_style()
skip = 0;
for (itype = 1; itype <= ntypes; itype++)
for (jtype = 1; jtype <= ntypes; jtype++)
if (ijskip[itype][jtype] == 1) skip = 1;
if (ijskip[itype][jtype] == 1) skip = 1;
if (skip) {
neighbor->requests[i]->skip = 1;
@ -504,11 +504,11 @@ double PairHybrid::init_one(int i, int j)
for (int k = 0; k < nmap[i][j]; k++) {
map[j][i][k] = map[i][j][k];
double cut = styles[map[i][j][k]]->init_one(i,j);
styles[map[i][j][k]]->cutsq[i][j] =
styles[map[i][j][k]]->cutsq[i][j] =
styles[map[i][j][k]]->cutsq[j][i] = cut*cut;
if (styles[map[i][j][k]]->ghostneigh)
cutghost[i][j] = cutghost[j][i] =
MAX(cutghost[i][j],styles[map[i][j][k]]->cutghost[i][j]);
cutghost[i][j] = cutghost[j][i] =
MAX(cutghost[i][j],styles[map[i][j][k]]->cutghost[i][j]);
if (tail_flag) {
etail_ij += styles[map[i][j][k]]->etail_ij;
ptail_ij += styles[map[i][j][k]]->ptail_ij;
@ -639,8 +639,8 @@ void PairHybrid::read_restart(FILE *fp)
------------------------------------------------------------------------- */
double PairHybrid::single(int i, int j, int itype, int jtype,
double rsq, double factor_coul, double factor_lj,
double &fforce)
double rsq, double factor_coul, double factor_lj,
double &fforce)
{
if (nmap[itype][jtype] == 0)
error->one(FLERR,"Invoked pair single on pair style none");
@ -652,17 +652,17 @@ double PairHybrid::single(int i, int j, int itype, int jtype,
for (int m = 0; m < nmap[itype][jtype]; m++) {
if (rsq < styles[map[itype][jtype][m]]->cutsq[itype][jtype]) {
if (styles[map[itype][jtype][m]]->single_enable == 0)
error->one(FLERR,"Pair hybrid sub-style does not support single call");
error->one(FLERR,"Pair hybrid sub-style does not support single call");
esum += styles[map[itype][jtype][m]]->
single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fone);
single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fone);
fforce += fone;
// copy substyle extra values into hybrid's svector
if (single_extra && styles[map[itype][jtype][m]]->single_extra)
for (m = 0; m < single_extra; m++)
svector[m] = styles[map[itype][jtype][m]]->svector[m];
for (m = 0; m < single_extra; m++)
svector[m] = styles[map[itype][jtype][m]]->svector[m];
}
}
@ -700,8 +700,8 @@ void *PairHybrid::extract(const char *str, int &dim)
double *p_newvalue = (double *) ptr;
double newvalue = *p_newvalue;
if (cutptr && newvalue != cutvalue)
error->all(FLERR,
"Coulomb cutoffs of pair hybrid sub-styles do not match");
error->all(FLERR,
"Coulomb cutoffs of pair hybrid sub-styles do not match");
cutptr = ptr;
cutvalue = newvalue;
} else if (ptr) return ptr;