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CNT package

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The tubular potential model (TPM) force field for Carbon Nanotubes (CNTs) package.
This commit is contained in:
iafoss
2020-02-06 16:50:38 -05:00
parent f0935feabe
commit 0204bf286b
79 changed files with 789926 additions and 0 deletions
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16
src/atom.cpp
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@ -108,6 +108,12 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
cc = cc_flux = NULL;
edpd_temp = edpd_flux = edpd_cv = NULL;
// USER-CNT package
length = NULL;
buckling = NULL;
bond_cnt = NULL;
// USER-SMD
contact_radius = NULL;
@ -367,6 +373,11 @@ Atom::~Atom()
for (int i = 0; i < nmolecule; i++) delete molecules[i];
memory->sfree(molecules);
// USER-CNT package
memory->destroy(length);
memory->destroy(buckling);
memory->destroy(bond_cnt);
// delete per-type arrays
@ -2284,6 +2295,11 @@ void *Atom::extract(char *name)
if (strcmp(name,"dpdTheta") == 0) return (void *) dpdTheta;
if (strcmp(name,"edpd_temp") == 0) return (void *) edpd_temp;
// USER-CNT package
if (strcmp(name,"length") == 0) return (void *) length;
if (strcmp(name,"buckling") == 0) return (void *) buckling;
if (strcmp(name,"bond_cnt") == 0) return (void *) bond_cnt;
return NULL;
}