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whitespace cleanup

This commit is contained in:
Axel Kohlmeyer 2019-03-26 13:26:09 -04:00
parent 5554deda39
commit 26b90727b3
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GPG Key ID: D9B44E93BF0C375A
2 changed files with 15 additions and 15 deletions
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28
src/REPLICA/fix_hyper_local.cpp
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@ -46,7 +46,7 @@ enum{IGNORE,WARN,ERROR};
FixHyperLocal::FixHyperLocal(LAMMPS *lmp, int narg, char **arg) :
FixHyper(lmp, narg, arg), blist(NULL), biascoeff(NULL), numbond(NULL),
maxhalf(NULL), eligible(NULL), maxhalfstrain(NULL), old2now(NULL),
maxhalf(NULL), eligible(NULL), maxhalfstrain(NULL), old2now(NULL),
tagold(NULL), xold(NULL), maxstrain(NULL), maxstrain_domain(NULL),
biasflag(NULL), bias(NULL), cpage(NULL), clist(NULL), numcoeff(NULL)
{
@ -325,7 +325,7 @@ void FixHyperLocal::setup_pre_reverse(int eflag, int vflag)
{
// only called for dynamics, not minimization
// setupflag prevents boostostat update of bias coeffs in setup
// also prevents increments of nbias_running, nobias_running,
// also prevents increments of nbias_running, nobias_running,
// negstrain_running, sumbiascoeff
setupflag = 1;
@ -474,8 +474,8 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */)
maxstrain[i] = MAX(maxstrain[i],estrain);
maxstrain[j] = MAX(maxstrain[j],estrain);
if (estrain > halfstrain) {
halfstrain = estrain;
ijhalf = m;
halfstrain = estrain;
ijhalf = m;
}
m++;
}
@ -544,22 +544,22 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */)
i = old2now[iold];
emax = selfstrain = maxstrain[i];
ncount = 0;
for (jj = 0; jj < jnum; jj++) {
jold = jlist[jj];
j = old2now[jold];
// special case for missing (drifted) J atom
if (j < 0) {
emax = MAX(emax,qfactor);
if (selfstrain == qfactor) ncount++;
if (selfstrain == qfactor) ncount++;
continue;
}
emax = MAX(emax,maxstrain[j]);
if (selfstrain == maxstrain[j]) ncount++;
// optional diagnostic
// tally largest distance from subbox that a ghost atom is (rmaxbig)
// and the largest distance if strain < qfactor (rmax)
@ -583,7 +583,7 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */)
}
}
}
if (maxhalfstrain[iold] < selfstrain) eligible[iold] = 0;
if (selfstrain < emax) eligible[iold] = 0;
else if (ncount > 1) {
@ -855,7 +855,7 @@ void FixHyperLocal::build_bond_list(int natom)
}
// store old bond coeffs so can persist them in new blist
// while loop allows growing value of maxbondperatom
// while loop allows growing value of maxbondperatom
// will loop at most 2 times, stops when maxbondperatom is large enough
// requires reverse comm, no forward comm:
// b/c new coeff list is stored only by current owned atoms
@ -893,7 +893,7 @@ void FixHyperLocal::build_bond_list(int natom)
numcoeff[i]++;
if (numcoeff[j] < maxbondperatom) {
clist[j][numcoeff[j]].biascoeff = biascoeff[m];
clist[j][numcoeff[j]].biascoeff = biascoeff[m];
clist[j][numcoeff[j]].tag = tag[i];
}
numcoeff[j]++;
@ -935,7 +935,7 @@ void FixHyperLocal::build_bond_list(int natom)
memory->create(maxhalf,maxlocal,"hyper/local:maxhalf");
memory->create(maxhalfstrain,maxlocal,"hyper/local:maxhalfstrain");
}
if (nall > maxall) {
memory->destroy(xold);
memory->destroy(tagold);
@ -1285,12 +1285,12 @@ void FixHyperLocal::unpack_reverse_comm(int n, int *list, double *buf)
maxstrain[j] = MAX(maxstrain[j],buf[m]);
m++;
}
// STRAINDOMAIN
// unpack maxstrain_domain vector
// use MAX, b/c want maximum abs value strain for each atom's domain
// could also use SUM, b/c exactly one ghost or owned value is non-zero
} else if (commflag == STRAINDOMAIN) {
int offset;
int nonzero = (int) ubuf(buf[m++]).i; // # of atoms with values

2
src/REPLICA/fix_hyper_local.h
View File

@ -93,7 +93,7 @@ class FixHyperLocal : public FixHyper {
double mybias; // sum of bias potentials for biased bonds
double maxbondlen; // cummulative max length of any bond
double maxdriftsq; // max distance any bond atom drifts from quenched x
double maxdriftsq; // max distance any bond atom drifts from quenched x
double sumbiascoeff; // sum of all bond bias coeffs at each timestep
double avebiascoeff; // cummulative sumbiascoeff/allbonds across steps