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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6835 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-08-27 20:01:42 +00:00
parent 1a4f998b04
commit 3179014485
11 changed files with 141 additions and 12 deletions
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7
src/atom.h
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@ -56,6 +56,10 @@ class Atom : protected Pointers {
double *eradius,*ervel,*erforce,*ervelforce;
double *cs,*csforce,*vforce;
int *etag;
double *rho, *drho;
double *e, *de;
double **vest;
double *cv;
int **nspecial; // 0,1,2 = cummulative # of 1-2,1-3,1-4 neighs
int **special; // IDs of 1-2,1-3,1-4 neighs of each atom
@ -81,12 +85,13 @@ class Atom : protected Pointers {
// customize by adding new flag
int sphere_flag,ellipsoid_flag,peri_flag,electron_flag;
int wavepacket_flag;
int wavepacket_flag,sph_flag;
int molecule_flag,q_flag,mu_flag;
int rmass_flag,radius_flag,omega_flag,torque_flag,angmom_flag;
int vfrac_flag,spin_flag,eradius_flag,ervel_flag,erforce_flag;
int cs_flag,csforce_flag,vforce_flag,ervelforce_flag,etag_flag;
int rho_flag,e_flag,cv_flag,vest_flag;
// extra peratom info in restart file destined for fix & diag