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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5835 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-03-25 21:13:51 +00:00
parent e3cf018311
commit fbb475b9cd
149 changed files with 1402 additions and 1660 deletions
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9
src/compute_gyration_molecule.cpp
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@ -44,9 +44,8 @@ ComputeGyrationMolecule::ComputeGyrationMolecule(LAMMPS *lmp,
"gyration/molecule:massproc");
masstotal = (double *) memory->smalloc(nmolecules*sizeof(double),
"gyration/molecule:masstotal");
com = memory->create_2d_double_array(nmolecules,3,"gyration/molecule:com");
comall = memory->create_2d_double_array(nmolecules,3,
"gyration/molecule:comall");
memory->create(com,nmolecules,3,"gyration/molecule:com");
memory->create(comall,nmolecules,3,"gyration/molecule:comall");
rg = (double *) memory->smalloc(nmolecules*sizeof(double),
"gyration/molecule:rg");
rgall = (double *) memory->smalloc(nmolecules*sizeof(double),
@ -86,8 +85,8 @@ ComputeGyrationMolecule::~ComputeGyrationMolecule()
{
memory->sfree(massproc);
memory->sfree(masstotal);
memory->destroy_2d_double_array(com);
memory->destroy_2d_double_array(comall);
memory->destroy(com);
memory->destroy(comall);
memory->sfree(rg);
memory->sfree(rgall);
}