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ATC version 2.0, date: Aug22

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10658 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
rjones
2013-08-23 00:14:36 +00:00
parent 9f64c9b12b
commit dddbef699d
17 changed files with 292 additions and 991 deletions
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13
lib/atc/LammpsInterface.cpp
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@ -786,7 +786,7 @@ double LammpsInterface::pair_force(
}
}
double LammpsInterface::pair_force(
std::pair< std::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;
@ -800,6 +800,17 @@ double LammpsInterface::pair_force(
return pair_force(i,j, rsq,fmag_over_rmag);
}
}
double LammpsInterface::bond_stiffness(int i, int j, double rsq0) const
{
const double perturbation = 1.e-8;
double rsq1 = sqrt(rsq0)+perturbation;
rsq1 *= rsq1;
double f0,f1;
pair_force(i,j,rsq0,f0);
pair_force(i,j,rsq1,f1);
double k = (f1-f0)/perturbation;
return k;
}
double LammpsInterface::pair_cutoff() const
{