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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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0
examples/mc/data.bead Executable file → Normal file
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8
examples/mc/in.mixed Executable file → Normal file
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@ -13,7 +13,7 @@ neigh_modify delay 0
pair_style lj/cut 1.1224620483 pair_style lj/cut 1.1224620483
bond_style fene bond_style fene
angle_style cosine angle_style cosine
special_bonds lj 0.0 1.0 1.0 special_bonds lj 0.0 1.0 1.0
read_data data.bead read_data data.bead
@ -21,7 +21,7 @@ pair_coeff * * 1.0 1.0 1.1224620483
pair_coeff 1 2 1.02 1.0 1.1224620483 pair_coeff 1 2 1.02 1.0 1.1224620483
bond_coeff 1 30.0 1.5 1.0 1.0 bond_coeff 1 30.0 1.5 1.0 1.0
angle_coeff 1 1.500 angle_coeff 1 1.500
pair_modify shift yes pair_modify shift yes
variable vt1 atom type==1 variable vt1 atom type==1
variable vt2 atom type==2 variable vt2 atom type==2
@ -30,8 +30,8 @@ group g2 dynamic all var vt2 every 100
variable count1 equal count(g1) variable count1 equal count(g1)
variable count2 equal count(g2) variable count2 equal count(g2)
timestep 0.010 timestep 0.010
fix 1 all langevin 1.0 1.0 100.0 702547 fix 1 all langevin 1.0 1.0 100.0 702547
fix 2 all nve fix 2 all nve
fix 3 all mol/swap 100 1 1 2 482794 1.0 fix 3 all mol/swap 100 1 1 2 482794 1.0

8
examples/mc/in.pure Executable file → Normal file
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@ -13,7 +13,7 @@ neigh_modify delay 0
pair_style lj/cut 1.1224620483 pair_style lj/cut 1.1224620483
bond_style fene bond_style fene
angle_style cosine angle_style cosine
special_bonds lj 0.0 1.0 1.0 special_bonds lj 0.0 1.0 1.0
read_data data.bead read_data data.bead
@ -21,7 +21,7 @@ pair_coeff * * 1.0 1.0 1.1224620483
pair_coeff 1 2 1.1 1.0 1.1224620483 pair_coeff 1 2 1.1 1.0 1.1224620483
bond_coeff 1 30.0 1.5 1.0 1.0 bond_coeff 1 30.0 1.5 1.0 1.0
angle_coeff 1 1.500 angle_coeff 1 1.500
pair_modify shift yes pair_modify shift yes
variable vt1 atom type==1 variable vt1 atom type==1
variable vt2 atom type==2 variable vt2 atom type==2
@ -30,8 +30,8 @@ group g2 dynamic all var vt2 every 100
variable count1 equal count(g1) variable count1 equal count(g1)
variable count2 equal count(g2) variable count2 equal count(g2)
timestep 0.010 timestep 0.010
fix 1 all langevin 1.0 1.0 100.0 702547 fix 1 all langevin 1.0 1.0 100.0 702547
fix 2 all nve fix 2 all nve
fix 3 all mol/swap 100 1 1 2 482794 1.0 fix 3 all mol/swap 100 1 1 2 482794 1.0

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) : 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"); 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"); error->all(FLERR,"Fix mol/swap atom types are invalid");
if (seed <= 0) error->all(FLERR,"Illegal fix mol/swap command"); if (seed <= 0) error->all(FLERR,"Illegal fix mol/swap command");
if (temperature <= 0.0) 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 " error->all(FLERR,"Cannot conserve kinetic energy with fix mol/swap "
"unless per-type masses"); "unless per-type masses");
@ -211,7 +211,7 @@ void FixMolSwap::init()
MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_MAX,world); MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_MAX,world);
if (flagall) qflag = 0; if (flagall) qflag = 0;
if (!qflag && comm->me == 0) if (!qflag && comm->me == 0)
error->warning(FLERR,"Cannot swap charges in fix mol/swap"); error->warning(FLERR,"Cannot swap charges in fix mol/swap");
} }
@ -277,7 +277,7 @@ int FixMolSwap::attempt_swap()
// pick a random molecule // pick a random molecule
// swap properties of all its eligible itype & jtype atoms // swap properties of all its eligible itype & jtype atoms
tagint molID = tagint molID =
minmol + static_cast<tagint> (random->uniform() * (maxmol-minmol+1)); minmol + static_cast<tagint> (random->uniform() * (maxmol-minmol+1));
if (molID > maxmol) molID = maxmol; if (molID > maxmol) molID = maxmol;

2
src/MC/fix_mol_swap.h
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@ -44,7 +44,7 @@ class FixMolSwap : public Fix {
int ke_flag; // 1 if kinetic energy is also swapped int ke_flag; // 1 if kinetic energy is also swapped
double i2j_vscale; // scale factors for velocity to keep KE constant 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 int qflag; // 1 if charge is also swapped
double iq,jq; // charge values for all itype,jtype atoms double iq,jq; // charge values for all itype,jtype atoms