From 5229a4e765cbc341bc597d49c20481e355ab8136 Mon Sep 17 00:00:00 2001 From: jddietz Date: Fri, 24 Sep 2021 13:41:18 -0400 Subject: [PATCH] Removed comments in fene_nm --- src/EXTRA-MOLECULE/bond_fene_nm_split.cpp | 24 +++++++++-------------- 1 file changed, 9 insertions(+), 15 deletions(-) diff --git a/src/EXTRA-MOLECULE/bond_fene_nm_split.cpp b/src/EXTRA-MOLECULE/bond_fene_nm_split.cpp index e645b65edf..2e5e4ee6a3 100644 --- a/src/EXTRA-MOLECULE/bond_fene_nm_split.cpp +++ b/src/EXTRA-MOLECULE/bond_fene_nm_split.cpp @@ -29,12 +29,6 @@ using namespace LAMMPS_NS; using MathConst::MY_CUBEROOT2; -/* ---------------------------------------------------------------------- */ - -BondFENEnm::BondFENEnm(LAMMPS *lmp) : BondFENE(lmp) -{ -// MY_CUBEROOT2 = pow(2.0,(1.0/3.0)); -} /* ---------------------------------------------------------------------- */ @@ -85,13 +79,13 @@ void BondFENEnm::compute(int eflag, int vflag) r0sq = r0[type] * r0[type]; rlogarg = 1.0 - rsq/r0sq; - // if r -> r0, then rlogarg < 0.0 which is an error - // issue a warning and reset rlogarg = epsilon - // if r > 2*r0 something serious is wrong, abort + // if r -> r0, then rlogarg < 0.0 which is an error + // issue a warning and reset rlogarg = epsilon + // if r > 2*r0 something serious is wrong, abort -// change cutuff from .1 to .02 so only bond lengths > 1.485 give the warning -// and crash the run if rlogarg < -.21 rather than < 3 -// Don't print out warnings, only errors + // change cutuff from .1 to .02 so only bond lengths > 1.485 give the warning + // and crash the run if rlogarg < -.21 rather than < 3 + // Don't print out warnings, only errors if (rlogarg < .02) { char str[128]; sprintf(str,"FENE bond too long: " BIGINT_FORMAT " " @@ -103,8 +97,8 @@ void BondFENEnm::compute(int eflag, int vflag) fbond = -k[type]/rlogarg; -// force from n-m term -// MY_CUBEROOT2 cutoff assumes sigma = 2^{1/6} + // force from n-m term + // MY_CUBEROOT2 cutoff assumes sigma = 2^{1/6} if (rsq < MY_CUBEROOT2) { r = sqrt(rsq); fbond += epsilon[type]*(nn[type]*mm[type]/(nn[type]-mm[type]))*(pow(sigma[type]/r,nn[type])-pow(sigma[type]/r,mm[type]))/rsq; @@ -269,7 +263,7 @@ double BondFENEnm::single(int type, double rsq, int /*i*/, int /*j*/, { double r0sq = r0[type] * r0[type]; double rlogarg = 1.0 - rsq/r0sq; - double r; + double r; // if r -> r0, then rlogarg < 0.0 which is an error // issue a warning and reset rlogarg = epsilon // if r > 2*r0 something serious is wrong, abort