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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@622 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-06-20 13:17:59 +00:00
parent bde732bced
commit aaed6ebc33
131 changed files with 4277 additions and 2222 deletions
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21
src/atom.h
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@ -43,7 +43,7 @@ class Atom : protected Pointers {
int *molecule;
double *q,**mu;
double **xphi,**omega,**torque;
double **xphi,**quat,**omega,**angmom,**torque;
double *radius,*density,*rmass,*vfrac;
int maxspecial;
@ -65,18 +65,14 @@ class Atom : protected Pointers {
int **improper_type;
int **improper_atom1,**improper_atom2,**improper_atom3,**improper_atom4;
int *hybrid;
// extra peratom info in restart file destined for fix & diag
double **extra;
// per-type arrays
double *mass;
int *mass_setflag;
double *dipole;
int *dipole_setflag;
double *mass,**shape,*dipole;
int *mass_setflag,*shape_setflag,*dipole_setflag;
// callback ptrs for atom arrays managed by fix classes
@ -97,8 +93,7 @@ class Atom : protected Pointers {
class AtomVec *new_avec(char *, int, char **);
void init();
int check_style(char *);
int style2arg(char **);
int style_match(char *);
void modify_params(int, char **);
void tag_extend();
int tag_consecutive();
@ -106,8 +101,8 @@ class Atom : protected Pointers {
int parse_data(char *);
int count_words(char *);
void data_atoms(int, char *, int);
void data_vels(int, char *, int);
void data_atoms(int, char *);
void data_vels(int, char *);
void data_bonds(int, char *);
void data_angles(int, char *);
void data_dihedrals(int, char *);
@ -119,6 +114,10 @@ class Atom : protected Pointers {
void set_mass(int, char **);
void set_mass(double *);
void check_mass();
void set_shape(char *);
void set_shape(int, char **);
void set_shape(double **);
void check_shape();
void set_dipole(char *);
void set_dipole(int, char **);
void set_dipole(double *);