From 26b90727b36c7416455653c093e054f27f4523e2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 26 Mar 2019 13:26:09 -0400 Subject: [PATCH] whitespace cleanup --- src/REPLICA/fix_hyper_local.cpp | 28 ++++++++++++++-------------- src/REPLICA/fix_hyper_local.h | 2 +- 2 files changed, 15 insertions(+), 15 deletions(-) diff --git a/src/REPLICA/fix_hyper_local.cpp b/src/REPLICA/fix_hyper_local.cpp index be4a642ebb..dc7a0b94b9 100644 --- a/src/REPLICA/fix_hyper_local.cpp +++ b/src/REPLICA/fix_hyper_local.cpp @@ -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 diff --git a/src/REPLICA/fix_hyper_local.h b/src/REPLICA/fix_hyper_local.h index f0075c185c..6f13acb606 100644 --- a/src/REPLICA/fix_hyper_local.h +++ b/src/REPLICA/fix_hyper_local.h @@ -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