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Merge branch 'develop' into type-labels

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# Conflicts:
#	doc/src/dihedral_coeff.rst
This commit is contained in:
Axel Kohlmeyer
2022-09-01 21:09:04 -04:00
parent 4b842d52e6 8315f9996b
commit 9b41d28947
308 changed files with 246137 additions and 7660 deletions
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23
src/atom.cpp
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@ -490,7 +490,7 @@ void Atom::peratom_create()
// EFF package
add_peratom("spin",&spin,INT,0);
add_peratom("espin",&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
@ -771,6 +771,21 @@ void Atom::setup()
if (sortfreq > 0) setup_sort_bins();
}
/* ---------------------------------------------------------------------- */
std::string Atom::get_style()
{
std::string retval = atom_style;
if (retval == "hybrid") {
auto avec_hybrid = dynamic_cast<AtomVecHybrid *>(avec);
for (int i = 0; i < avec_hybrid->nstyles; i++) {
retval += ' ';
retval += avec_hybrid->keywords[i];
}
}
return retval;
}
/* ----------------------------------------------------------------------
return ptr to AtomVec class if matches style or to matching hybrid sub-class
return nullptr if no match
@ -2778,7 +2793,8 @@ void *Atom::extract(const char *name)
// EFF and AWPMD packages
if (strcmp(name,"spin") == 0) return (void *) spin;
if (strcmp(name,"espin") == 0) return (void *) spin;
if (strcmp(name,"spin") == 0) return (void *) spin; // backward compatibility
if (strcmp(name,"eradius") == 0) return (void *) eradius;
if (strcmp(name,"ervel") == 0) return (void *) ervel;
if (strcmp(name,"erforce") == 0) return (void *) erforce;
@ -2902,7 +2918,8 @@ int Atom::extract_datatype(const char *name)
if (strcmp(name,"s0") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"x0") == 0) return LAMMPS_DOUBLE_2D;
if (strcmp(name,"spin") == 0) return LAMMPS_INT;
if (strcmp(name,"espin") == 0) return LAMMPS_INT;
if (strcmp(name,"spin") == 0) return LAMMPS_INT; // backwards compatibility
if (strcmp(name,"eradius") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"ervel") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"erforce") == 0) return LAMMPS_DOUBLE;