ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11300 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2014-01-22 18:33:55 +00:00
parent b7eb7f3301
commit 41c5be7a8e
9 changed files with 54 additions and 34 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
src/molecule.h
View File

@ -20,7 +20,9 @@ namespace LAMMPS_NS {
class Molecule : protected Pointers {
public:
char *id;
char *id; // template id of this molecule, same for all molecules in set
int nset; // if first in set, # of molecules in this set
// else 0 if not first in set
// number of atoms,bonds,etc in molecule
@ -97,7 +99,7 @@ class Molecule : protected Pointers {
double **dxbody; // displacement of each atom relative to COM
// in body frame (diagonalized interia tensor)
Molecule(class LAMMPS *, int, char **);
Molecule(class LAMMPS *, char *, char *);
~Molecule();
void compute_center();
void compute_mass();