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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12842 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-12-19 22:51:18 +00:00
parent be33217f11
commit 00b59a5f4e
3 changed files with 4 additions and 2 deletions
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2
src/compute_gyration.cpp
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@ -109,5 +109,5 @@ void ComputeGyration::compute_vector()
MPI_Allreduce(rg,vector,6,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(rg,vector,6,MPI_DOUBLE,MPI_SUM,world);
if (masstotal == 0.0) return; if (masstotal == 0.0) return;
for (int i = 0; i < 6; i++) vector[i] = sqrt(vector[i]/masstotal); for (int i = 0; i < 6; i++) vector[i] = vector[i]/masstotal;
} }

2
src/compute_gyration_molecule.cpp
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@ -212,7 +212,7 @@ void ComputeGyrationMolecule::compute_array()
for (i = 0; i < nmolecules; i++) for (i = 0; i < nmolecules; i++)
for (j = 0; j < 6; j++) for (j = 0; j < 6; j++)
array[i][j] = sqrt(array[i][j]/masstotal[i]); array[i][j] = array[i][j]/masstotal[i];
} }

2
src/fix_ave_spatial.cpp
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@ -158,6 +158,8 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
iarg++; iarg++;
} }
if (nvalues == 0) error->all(FLERR,"No input values for fix ave/spatial");
// optional args // optional args
regionflag = 0; regionflag = 0;