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Searched refs:dihedralflag (Results 1 – 25 of 30) sorted by relevance

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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/
H A Dcompute_pe.cpp79 bondflag = angleflag = dihedralflag = improperflag = 1; in ComputePE()
84 bondflag = angleflag = dihedralflag = improperflag = 0; in ComputePE()
91 else if (strcmp(arg[iarg],"dihedral") == 0) dihedralflag = 1; in ComputePE()
115 if (dihedralflag && force->dihedral) one += force->dihedral->energy; in compute_scalar()
H A Dcompute_pressure.cpp101 bondflag = angleflag = dihedralflag = improperflag = 1; in ComputePressure()
106 bondflag = angleflag = dihedralflag = improperflag = 0; in ComputePressure()
113 else if (strcmp(arg[iarg],"dihedral") == 0) dihedralflag = 1; in ComputePressure()
119 bondflag = angleflag = dihedralflag = improperflag = 1; in ComputePressure()
166 if (dihedralflag && atom->molecular && force->dihedral) nvirial++; in init()
178 if (dihedralflag && force->dihedral) in init()
H A Dcompute_pe_atom.cpp78 bondflag = angleflag = dihedralflag = improperflag = 1; in ComputePEAtom()
82 bondflag = angleflag = dihedralflag = improperflag = 0; in ComputePEAtom()
88 else if (strcmp(arg[iarg],"dihedral") == 0) dihedralflag = 1; in ComputePEAtom()
164 if (dihedralflag && force->dihedral) { in compute_peratom()
H A Dcompute_stress_atom.cpp89 bondflag = angleflag = dihedralflag = improperflag = 1; in ComputeStressAtom()
95 bondflag = angleflag = dihedralflag = improperflag = 0; in ComputeStressAtom()
103 else if (strcmp(arg[iarg],"dihedral") == 0) dihedralflag = 1; in ComputeStressAtom()
109 bondflag = angleflag = dihedralflag = improperflag = 1; in ComputeStressAtom()
193 if (dihedralflag && force->dihedral) { in compute_peratom()
H A Dcompute_pe.h67 int pairflag,bondflag,angleflag,dihedralflag,improperflag,kspaceflag;
H A Dcompute_pe_atom.h70 int pairflag,bondflag,angleflag,dihedralflag,improperflag,kspaceflag;
H A Dcompute_stress_atom.h79 int keflag,pairflag,bondflag,angleflag,dihedralflag,improperflag;
H A Dcompute_pressure.h76 int keflag,pairflag,bondflag,angleflag,dihedralflag,improperflag;
/dports/science/lammps/lammps-stable_29Sep2021/src/
H A Dcompute_pe.cpp48 bondflag = angleflag = dihedralflag = improperflag = 1; in ComputePE()
53 bondflag = angleflag = dihedralflag = improperflag = 0; in ComputePE()
65 dihedralflag = 1; in ComputePE()
96 if (dihedralflag && force->dihedral) one += force->dihedral->energy; in compute_scalar()
H A Dcompute_pe_atom.cpp49 bondflag = angleflag = dihedralflag = improperflag = 1; in ComputePEAtom()
54 bondflag = angleflag = dihedralflag = improperflag = 0; in ComputePEAtom()
62 else if (strcmp(arg[iarg],"dihedral") == 0) dihedralflag = 1; in ComputePEAtom()
138 if (dihedralflag && force->dihedral) { in compute_peratom()
H A Dcompute_pressure.cpp73 bondflag = angleflag = dihedralflag = improperflag = 1; in ComputePressure()
78 bondflag = angleflag = dihedralflag = improperflag = 0; in ComputePressure()
116 else if (strcmp(arg[iarg],"dihedral") == 0) dihedralflag = 1; in ComputePressure()
122 bondflag = angleflag = dihedralflag = improperflag = 1; in ComputePressure()
194 if (dihedralflag && force->dihedral) nvirial++; in init()
212 if (dihedralflag && force->dihedral) in init()
H A Dcompute_stress_atom.cpp71 bondflag = angleflag = dihedralflag = improperflag = 1; in ComputeStressAtom()
77 bondflag = angleflag = dihedralflag = improperflag = 0; in ComputeStressAtom()
86 else if (strcmp(arg[iarg],"dihedral") == 0) dihedralflag = 1; in ComputeStressAtom()
92 bondflag = angleflag = dihedralflag = improperflag = 1; in ComputeStressAtom()
193 if (dihedralflag && force->dihedral) { in compute_peratom()
H A Dcompute_centroid_stress_atom.cpp71 bondflag = angleflag = dihedralflag = improperflag = 1; in ComputeCentroidStressAtom()
77 bondflag = angleflag = dihedralflag = improperflag = 0; in ComputeCentroidStressAtom()
86 else if (strcmp(arg[iarg],"dihedral") == 0) dihedralflag = 1; in ComputeCentroidStressAtom()
92 bondflag = angleflag = dihedralflag = improperflag = 1; in ComputeCentroidStressAtom()
137 if (dihedralflag && force->dihedral) in init()
243 if (dihedralflag && force->dihedral) { in compute_peratom()
H A Dcompute_pe.h35 int pairflag, bondflag, angleflag, dihedralflag, improperflag, kspaceflag, fixflag;
H A Dcompute_pe_atom.h38 int pairflag, bondflag, angleflag, dihedralflag, improperflag;
H A Dcompute_stress_atom.h38 int keflag, pairflag, bondflag, angleflag, dihedralflag, improperflag;
H A Dcompute_centroid_stress_atom.h38 int keflag, pairflag, bondflag, angleflag, dihedralflag, improperflag;
H A Dcompute_pressure.h46 int keflag, pairflag, bondflag, angleflag, dihedralflag, improperflag; variable
H A Dmolecule.h45 int bondflag, angleflag, dihedralflag, improperflag; variable
/dports/science/lammps/lammps-stable_29Sep2021/src/BOCS/
H A Dcompute_pressure_bocs.cpp78 bondflag = angleflag = dihedralflag = improperflag = 1; in ComputePressureBocs()
83 bondflag = angleflag = dihedralflag = improperflag = 0; in ComputePressureBocs()
91 else if (strcmp(arg[iarg],"dihedral") == 0) dihedralflag = 1; in ComputePressureBocs()
97 bondflag = angleflag = dihedralflag = improperflag = 1; in ComputePressureBocs()
157 if (dihedralflag && force->dihedral) nvirial++; in init()
173 if (dihedralflag && force->dihedral) in init()
H A Dcompute_pressure_bocs.h63 int keflag, pairflag, bondflag, angleflag, dihedralflag, improperflag; variable
/dports/science/lammps/lammps-stable_29Sep2021/src/MC/
H A Dfix_bond_break.h47 int angleflag, dihedralflag, improperflag; variable
H A Dfix_bond_create.h59 int angleflag, dihedralflag, improperflag; variable
H A Dfix_bond_break.cpp154 if (atom->ndihedrals) dihedralflag = 1; in init()
155 else dihedralflag = 0; in init()
458 if (dihedralflag) break_dihedrals(i,id1,id2); in update_topology()
473 if (dihedralflag) { in update_topology()
/dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/
H A Datom_vec_template.cpp76 if (onemols[i]->dihedralflag) dihedrals_allow = 1; in process_args()

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