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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11328 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-01-25 22:46:08 +00:00
parent 2f6a46a2be
commit 0ce16af78b
63 changed files with 2943 additions and 798 deletions
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src/molecule.h
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@ -28,10 +28,11 @@ class Molecule : protected Pointers {
int natoms;
int nbonds,nangles,ndihedrals,nimpropers;
int ntypes;
int nbondtypes,nangletypes,ndihedraltypes,nimpropertypes;
// max bond,angle,etc per atom
int maxtype;
int bond_per_atom,angle_per_atom,dihedral_per_atom,improper_per_atom;
int maxspecial;
@ -105,6 +106,7 @@ class Molecule : protected Pointers {
void compute_mass();
void compute_com();
void compute_inertia();
void check_attributes(int);
private:
int me;