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fix typos

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This commit is contained in:
alphataubio
2024-10-25 18:52:50 -04:00
parent e0c3022ec3
commit e91b5dce78
1 changed files with 16 additions and 16 deletions
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32
src/group.cpp
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@ -1141,10 +1141,10 @@ void Group::xcm(int igroup, double masstotal, double *cm, Region *region)
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
compute the center-of-mass velocity of group of atoms compute the center-of-mass velocity of group of atoms
masstotal = total mass masstotal = total mass
return center-of-mass velocity in cm[] return center-of-mass velocity in vcm[]
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void Group::vcm(int igroup, double masstotal, double *cm) void Group::vcm(int igroup, double masstotal, double *vcm)
{ {
int groupbit = bitmask[igroup]; int groupbit = bitmask[igroup];
@ -1176,21 +1176,21 @@ void Group::vcm(int igroup, double masstotal, double *cm)
} }
} }
MPI_Allreduce(p, cm, 3, MPI_DOUBLE, MPI_SUM, world); MPI_Allreduce(p, vcm, 3, MPI_DOUBLE, MPI_SUM, world);
if (masstotal > 0.0) { if (masstotal > 0.0) {
cm[0] /= masstotal; vcm[0] /= masstotal;
cm[1] /= masstotal; vcm[1] /= masstotal;
cm[2] /= masstotal; vcm[2] /= masstotal;
} }
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
compute the center-of-mass velocity of group of atoms in region compute the center-of-mass velocity of group of atoms in region
masstotal = total mass masstotal = total mass
return center-of-mass velocity in cm[] return center-of-mass velocity in vcm[]
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void Group::vcm(int igroup, double masstotal, double *cm, Region *region) void Group::vcm(int igroup, double masstotal, double *vcm, Region *region)
{ {
int groupbit = bitmask[igroup]; int groupbit = bitmask[igroup];
region->prematch(); region->prematch();
@ -1224,11 +1224,11 @@ void Group::vcm(int igroup, double masstotal, double *cm, Region *region)
} }
} }
MPI_Allreduce(p, cm, 3, MPI_DOUBLE, MPI_SUM, world); MPI_Allreduce(p, vcm, 3, MPI_DOUBLE, MPI_SUM, world);
if (masstotal > 0.0) { if (masstotal > 0.0) {
cm[0] /= masstotal; vcm[0] /= masstotal;
cm[1] /= masstotal; vcm[1] /= masstotal;
cm[2] /= masstotal; vcm[2] /= masstotal;
} }
} }
@ -1236,7 +1236,7 @@ void Group::vcm(int igroup, double masstotal, double *cm, Region *region)
compute the total force on group of atoms compute the total force on group of atoms
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void Group::fcm(int igroup, double *cm) void Group::fcm(int igroup, double *fcm)
{ {
int groupbit = bitmask[igroup]; int groupbit = bitmask[igroup];
@ -1254,14 +1254,14 @@ void Group::fcm(int igroup, double *cm)
flocal[2] += f[i][2]; flocal[2] += f[i][2];
} }
MPI_Allreduce(flocal, cm, 3, MPI_DOUBLE, MPI_SUM, world); MPI_Allreduce(flocal, fcm, 3, MPI_DOUBLE, MPI_SUM, world);
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
compute the total force on group of atoms in region compute the total force on group of atoms in region
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void Group::fcm(int igroup, double *cm, Region *region) void Group::fcm(int igroup, double *fcm, Region *region)
{ {
int groupbit = bitmask[igroup]; int groupbit = bitmask[igroup];
region->prematch(); region->prematch();
@ -1281,7 +1281,7 @@ void Group::fcm(int igroup, double *cm, Region *region)
flocal[2] += f[i][2]; flocal[2] += f[i][2];
} }
MPI_Allreduce(flocal, cm, 3, MPI_DOUBLE, MPI_SUM, world); MPI_Allreduce(flocal, fcm, 3, MPI_DOUBLE, MPI_SUM, world);
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------