ICODE-ADC/lammps
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import colored langevin thermostat package from michele ceriotti

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this is the unmodified patch without testing its functionality.
This commit is contained in:
Axel Kohlmeyer
2014-06-23 18:15:03 -04:00
parent 2e20b74d7c
commit 86d4432ff8
9 changed files with 2290 additions and 1 deletions
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4
src/atom.cpp
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@ -52,6 +52,7 @@ using namespace MathConst;
Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
{
natoms = 0;
ns = 0; //!GLE
nlocal = nghost = nmax = 0;
ntypes = 0;
nbondtypes = nangletypes = ndihedraltypes = nimpropertypes = 0;
@ -72,6 +73,7 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
type = mask = NULL;
image = NULL;
x = v = f = NULL;
s = NULL; //!GLE
molecule = NULL;
molindex = molatom = NULL;
@ -205,6 +207,7 @@ Atom::~Atom()
memory->destroy(x);
memory->destroy(v);
memory->destroy(f);
memory->destroy(s); //!GLE
memory->destroy(molecule);
memory->destroy(molindex);
@ -1891,6 +1894,7 @@ void *Atom::extract(char *name)
if (strcmp(name,"x") == 0) return (void *) x;
if (strcmp(name,"v") == 0) return (void *) v;
if (strcmp(name,"f") == 0) return (void *) f;
if (strcmp(name,"s") == 0) return (void *) s; //!GLE
if (strcmp(name,"molecule") == 0) return (void *) molecule;
if (strcmp(name,"q") == 0) return (void *) q;
if (strcmp(name,"mu") == 0) return (void *) mu;