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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5947 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-04-15 22:25:19 +00:00
parent 74c219743e
commit 8ff0659bae
62 changed files with 1016 additions and 822 deletions
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11
src/atom.h
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@ -48,10 +48,10 @@ class Atom : protected Pointers {
int *molecule;
double *q,**mu;
double **quat,**omega,**angmom,**torque,**shape;
double **omega,**angmom,**torque;
double *radius,*rmass,*vfrac,*s0;
double **x0;
int *ellipsoid;
int *spin;
double *eradius,*ervel,*erforce;
@ -81,8 +81,7 @@ class Atom : protected Pointers {
int sphere_flag,ellipsoid_flag,peri_flag,electron_flag;
int molecule_flag,q_flag,mu_flag;
int rmass_flag,radius_flag,omega_flag,torque_flag;
int quat_flag,shape_flag,angmom_flag;
int rmass_flag,radius_flag,omega_flag,torque_flag,angmom_flag;
int vfrac_flag,spin_flag,eradius_flag,ervel_flag,erforce_flag;
// extra peratom info in restart file destined for fix & diag
@ -120,7 +119,7 @@ class Atom : protected Pointers {
void init();
void setup();
int style_match(const char *);
class AtomVec *style_match(const char *);
void modify_params(int, char **);
void tag_extend();
int tag_consecutive();
@ -130,6 +129,8 @@ class Atom : protected Pointers {
void data_atoms(int, char *);
void data_vels(int, char *);
void data_bonus(int, char *, class AtomVec *);
void data_bonds(int, char *);
void data_angles(int, char *);
void data_dihedrals(int, char *);