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ATC version 2.0, date: Aug21

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10638 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
rjones
2013-08-21 23:06:07 +00:00
parent 0f69054d68
commit d77ab2f96a
161 changed files with 3811 additions and 2548 deletions
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24
lib/atc/LammpsInterface.cpp
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@ -21,8 +21,7 @@
#include "neigh_list.h" // neighbor list
#include "update.h" // timestepping information
#include "pair.h" // pair potentials
#include "pair_eam.h" // pair potentials
#include "MANYBODY/pair_eam.h" // pair potentials
#include "lattice.h" // lattice parameters
#include "bond.h" // bond potentials
#include "comm.h" //
@ -40,6 +39,15 @@ using ATC_Utility::to_string;
#include <map>
#include <typeinfo>
using std::max;
using std::stringstream;
using std::copy;
using std::map;
using std::pair;
using std::string;
using std::set;
using LAMMPS_NS::bigint;
namespace ATC {
const static double PI = 3.141592653589793238;
@ -265,6 +273,8 @@ double ** LammpsInterface::fatom() const { return lammps_->atom->f; }
const int * LammpsInterface::atom_mask() const { return (const int*)lammps_->atom->mask; }
int * LammpsInterface::atom_mask() { return lammps_->atom->mask; }
int * LammpsInterface::atom_type() const { return lammps_->atom->type; }
int * LammpsInterface::atom_tag() const { return lammps_->atom->tag; }
@ -761,7 +771,7 @@ double LammpsInterface::pair_force(int n, double rsq,
return lammps_->force->bond->single(type,rsq,i,j,fmag_over_rmag);
}
double LammpsInterface::pair_force(
map< pair< int,int >,int >::const_iterator itr, double rsq,
map< std::pair< int,int >,int >::const_iterator itr, double rsq,
double & fmag_over_rmag, int nbonds) const
{
int n = itr->second;
@ -769,14 +779,14 @@ double LammpsInterface::pair_force(
return pair_force(n, rsq,fmag_over_rmag);
}
else {
pair <int,int> ij = itr->first;
std::pair <int,int> ij = itr->first;
int i = ij.first;
int j = ij.second;
return pair_force(i,j, rsq,fmag_over_rmag);
}
}
double LammpsInterface::pair_force(
pair< pair< int,int >,int > apair, double rsq,
std::pair< std::pair< int,int >,int > apair, double rsq,
double & fmag_over_rmag, int nbonds) const
{
int n = apair.second;
@ -784,7 +794,7 @@ double LammpsInterface::pair_force(
return pair_force(n, rsq,fmag_over_rmag);
}
else {
pair <int,int> ij = apair.first;
std::pair <int,int> ij = apair.first;
int i = ij.first;
int j = ij.second;
return pair_force(i,j, rsq,fmag_over_rmag);
@ -1258,6 +1268,8 @@ int ** LammpsInterface::neighbor_list_firstneigh() const { return list_->firstne
int LammpsInterface::neighbor_ago() const { return lammps_->neighbor->ago; }
int LammpsInterface::reneighbor_frequency() const {return lammps_->neighbor->every; }
// -----------------------------------------------------------------
// bond list interface methods
// -----------------------------------------------------------------