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added atom styles with bonus data, also a few USER packages

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This commit is contained in:
Steve Plimpton
2019-11-27 16:03:50 -07:00
parent 6c18e366d7
commit 4f6cb13592
24 changed files with 1022 additions and 7384 deletions
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30
src/atom.cpp
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@ -459,8 +459,8 @@ void Atom::peratom_create()
add_peratom("radius",&radius,DOUBLE,0);
add_peratom("omega",&omega,DOUBLE,3);
add_peratom("amgmom",&angmom,DOUBLE,3);
add_peratom("torque",&torque,DOUBLE,3,1); // set per-thread flag
add_peratom("angmom",&angmom,DOUBLE,3);
add_peratom("ellipsoid",&ellipsoid,INT,0);
add_peratom("line",&line,INT,0);
@ -524,6 +524,31 @@ void Atom::peratom_create()
add_peratom("sp",&sp,DOUBLE,4);
add_peratom("fm",&fm,DOUBLE,3,1);
add_peratom("fm_long",&fm_long,DOUBLE,3,1);
// USER-EFF package
add_peratom("spin",&spin,INT,0);
add_peratom("eradius",&eradius,DOUBLE,0);
add_peratom("ervel",&ervel,DOUBLE,0);
add_peratom("erforce",&erforce,DOUBLE,0,1); // set per-thread flag
// USER-DPD package
add_peratom("rho",&eradius,DOUBLE,0);
add_peratom("dpdTheta",&dpdTheta,DOUBLE,0);
add_peratom("uCond",&uCond,DOUBLE,0);
add_peratom("uMech",&uMech,DOUBLE,0);
add_peratom("uChem",&uChem,DOUBLE,0);
add_peratom("uCG",&uCG,DOUBLE,0);
add_peratom("uCGnew",&uCGnew,DOUBLE,0);
add_peratom("duChem",&duChem,DOUBLE,0);
// USER-MESO package
add_peratom("edpd_cv",&edpd_cv,DOUBLE,0);
add_peratom("edpd_temp",&edpd_temp,DOUBLE,0);
add_peratom("edpd_flux",&edpd_flux,DOUBLE,0,1); // set per-thread flag
add_peratom("vest",&vest,DOUBLE,4);
}
/* ----------------------------------------------------------------------
@ -1605,8 +1630,7 @@ void Atom::data_bonus(int n, char *buf, AtomVec *avec_bonus, tagint id_offset)
call style-specific routine to parse line
------------------------------------------------------------------------- */
void Atom::data_bodies(int n, char *buf, AtomVecBody *avec_body,
tagint id_offset)
void Atom::data_bodies(int n, char *buf, AtomVec *avec_body, tagint id_offset)
{
int j,m,nvalues,tagdata,ninteger,ndouble;