Created new feature branch for PR as per request
This commit is contained in:
Oliver Henrich
47
src/atom.cpp
47
src/atom.cpp
@ -161,7 +161,7 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
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sp = fm = fm_long = nullptr;
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// EFF and AWPMD packages
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// USER-EFF and USER-AWPMD packages
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spin = nullptr;
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eradius = ervel = erforce = nullptr;
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@ -169,23 +169,27 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
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cs = csforce = vforce = nullptr;
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etag = nullptr;
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// DPD-REACT package
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// USER-CGDNA package
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id5p = nullptr;
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// USER-DPD package
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uCond = uMech = uChem = uCG = uCGnew = nullptr;
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duChem = dpdTheta = nullptr;
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// MESO package
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// USER-MESO package
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cc = cc_flux = nullptr;
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edpd_temp = edpd_flux = edpd_cv = nullptr;
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// MESONT package
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// USER-MESONT package
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length = nullptr;
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buckling = nullptr;
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bond_nt = nullptr;
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// MACHDYN package
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// USER-SMD package
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contact_radius = nullptr;
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smd_data_9 = nullptr;
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@ -194,12 +198,12 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
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eff_plastic_strain_rate = nullptr;
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damage = nullptr;
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// SPH package
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// USER-SPH package
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rho = drho = esph = desph = cv = nullptr;
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vest = nullptr;
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// DIELECTRIC package
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// USER-DIELECTRIC package
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area = ed = em = epsilon = curvature = q_unscaled = nullptr;
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@ -457,14 +461,14 @@ void Atom::peratom_create()
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add_peratom("fm",&fm,DOUBLE,3,1);
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add_peratom("fm_long",&fm_long,DOUBLE,3,1);
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// EFF package
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// USER-EFF package
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add_peratom("spin",&spin,INT,0);
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add_peratom("eradius",&eradius,DOUBLE,0);
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add_peratom("ervel",&ervel,DOUBLE,0);
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add_peratom("erforce",&erforce,DOUBLE,0,1); // set per-thread flag
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// AWPMD package
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// USER-AWPMD package
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add_peratom("cs",&cs,DOUBLE,2);
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add_peratom("csforce",&csforce,DOUBLE,2);
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@ -472,7 +476,11 @@ void Atom::peratom_create()
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add_peratom("ervelforce",&ervelforce,DOUBLE,0);
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add_peratom("etag",&etag,INT,0);
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// DPD-REACT package
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// USER-CGDNA package
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add_peratom("id5p",&id5p,tagintsize,0);
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// USER-DPD package
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add_peratom("dpdTheta",&dpdTheta,DOUBLE,0);
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add_peratom("uCond",&uCond,DOUBLE,0);
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@ -482,7 +490,7 @@ void Atom::peratom_create()
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add_peratom("uCGnew",&uCGnew,DOUBLE,0);
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add_peratom("duChem",&duChem,DOUBLE,0);
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// MESO package
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// USER-MESO package
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add_peratom("edpd_cv",&edpd_cv,DOUBLE,0);
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add_peratom("edpd_temp",&edpd_temp,DOUBLE,0);
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@ -491,13 +499,13 @@ void Atom::peratom_create()
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add_peratom("cc",&cc,DOUBLE,1);
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add_peratom("cc_flux",&cc_flux,DOUBLE,1,1); // set per-thread flag
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// MESONT package
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// USER-MESONT package
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add_peratom("length",&length,DOUBLE,0);
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add_peratom("buckling",&buckling,INT,0);
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add_peratom("bond_nt",&bond_nt,tagintsize,2);
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// SPH package
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// USER-SPH package
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add_peratom("rho",&rho,DOUBLE,0);
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add_peratom("drho",&drho,DOUBLE,0,1); // set per-thread flag
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@ -506,7 +514,7 @@ void Atom::peratom_create()
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add_peratom("vest",&vest,DOUBLE,3);
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add_peratom("cv",&cv,DOUBLE,0);
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// MACHDYN package
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// USER-SMD package
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add_peratom("contact_radius",&contact_radius,DOUBLE,0);
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add_peratom("smd_data_9",&smd_data_9,DOUBLE,1);
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@ -515,7 +523,7 @@ void Atom::peratom_create()
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add_peratom("eff_plastic_strain_rate",&eff_plastic_strain_rate,DOUBLE,0);
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add_peratom("damage",&damage,DOUBLE,0);
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// DIELECTRIC package
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// USER-DIELECTRIC package
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add_peratom("area",&area,DOUBLE,0);
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add_peratom("ed",&ed,DOUBLE,0);
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@ -1292,6 +1300,7 @@ void Atom::data_bonds(int n, char *buf, int *count, tagint id_offset,
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}
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}
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}
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buf = next + 1;
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}
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}
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@ -2646,7 +2655,7 @@ void *Atom::extract(const char *name)
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if (strcmp(name,"cv") == 0) return (void *) cv;
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if (strcmp(name,"vest") == 0) return (void *) vest;
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// MESONT package
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// USER-MESONT package
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if (strcmp(name,"length") == 0) return (void *) length;
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if (strcmp(name,"buckling") == 0) return (void *) buckling;
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if (strcmp(name,"bond_nt") == 0) return (void *) bond_nt;
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@ -2663,7 +2672,7 @@ void *Atom::extract(const char *name)
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if (strcmp(name,"dpdTheta") == 0) return (void *) dpdTheta;
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if (strcmp(name,"edpd_temp") == 0) return (void *) edpd_temp;
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// DIELECTRIC
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// USER-DIELECTRIC
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if (strcmp(name,"area") == 0) return (void *) area;
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if (strcmp(name,"ed") == 0) return (void *) ed;
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if (strcmp(name,"em") == 0) return (void *) em;
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@ -2739,7 +2748,7 @@ int Atom::extract_datatype(const char *name)
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if (strcmp(name,"cv") == 0) return LAMMPS_DOUBLE;
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if (strcmp(name,"vest") == 0) return LAMMPS_DOUBLE_2D;
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// MESONT package
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// USER-MESONT package
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if (strcmp(name,"length") == 0) return LAMMPS_DOUBLE;
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if (strcmp(name,"buckling") == 0) return LAMMPS_INT;
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if (strcmp(name,"bond_nt") == 0) return LAMMPS_TAGINT_2D;
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@ -2754,7 +2763,7 @@ int Atom::extract_datatype(const char *name)
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if (strcmp(name,"dpdTheta") == 0) return LAMMPS_DOUBLE;
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if (strcmp(name,"edpd_temp") == 0) return LAMMPS_DOUBLE;
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// DIELECTRIC
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// USER-DIELECTRIC
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if (strcmp(name,"area") == 0) return LAMMPS_DOUBLE;
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if (strcmp(name,"ed") == 0) return LAMMPS_DOUBLE;
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if (strcmp(name,"em") == 0) return LAMMPS_DOUBLE;
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