ICODE-ADC/lammps
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whitespace, pointer initializer, and permission fixes

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This commit is contained in:
Axel Kohlmeyer
2021-10-13 19:17:42 -04:00
parent f206eab338
commit 660bced187
5 changed files with 13 additions and 13 deletions
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8
src/MC/fix_mol_swap.cpp
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@ -40,7 +40,7 @@ using namespace FixConst;
/* ---------------------------------------------------------------------- */
FixMolSwap::FixMolSwap(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
Fix(lmp, narg, arg), random(nullptr), c_pe(nullptr)
{
if (narg < 9) error->all(FLERR,"Illegal fix mol/swap command");
@ -83,7 +83,7 @@ FixMolSwap::FixMolSwap(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Fix mol/swap atom types are invalid");
if (seed <= 0) error->all(FLERR,"Illegal fix mol/swap command");
if (temperature <= 0.0) error->all(FLERR,"Illegal fix mol/swap command");
if (ke_flag && atom->rmass)
if (ke_flag && atom->rmass)
error->all(FLERR,"Cannot conserve kinetic energy with fix mol/swap "
"unless per-type masses");
@ -211,7 +211,7 @@ void FixMolSwap::init()
MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_MAX,world);
if (flagall) qflag = 0;
if (!qflag && comm->me == 0)
if (!qflag && comm->me == 0)
error->warning(FLERR,"Cannot swap charges in fix mol/swap");
}
@ -277,7 +277,7 @@ int FixMolSwap::attempt_swap()
// pick a random molecule
// swap properties of all its eligible itype & jtype atoms
tagint molID =
tagint molID =
minmol + static_cast<tagint> (random->uniform() * (maxmol-minmol+1));
if (molID > maxmol) molID = maxmol;

2
src/MC/fix_mol_swap.h
View File

@ -44,7 +44,7 @@ class FixMolSwap : public Fix {
int ke_flag; // 1 if kinetic energy is also swapped
double i2j_vscale; // scale factors for velocity to keep KE constant
double j2i_vscale;
double j2i_vscale;
int qflag; // 1 if charge is also swapped
double iq,jq; // charge values for all itype,jtype atoms