/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
H A D | compute_pe.cpp | 79 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 D | compute_pressure.cpp | 101 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 D | compute_pe_atom.cpp | 78 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 D | compute_stress_atom.cpp | 89 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 D | compute_pe.h | 67 int pairflag,bondflag,angleflag,dihedralflag,improperflag,kspaceflag;
|
H A D | compute_pe_atom.h | 70 int pairflag,bondflag,angleflag,dihedralflag,improperflag,kspaceflag;
|
H A D | compute_stress_atom.h | 79 int keflag,pairflag,bondflag,angleflag,dihedralflag,improperflag;
|
H A D | compute_pressure.h | 76 int keflag,pairflag,bondflag,angleflag,dihedralflag,improperflag;
|
/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | compute_pe.cpp | 48 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 D | compute_pe_atom.cpp | 49 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 D | compute_pressure.cpp | 73 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 D | compute_stress_atom.cpp | 71 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 D | compute_centroid_stress_atom.cpp | 71 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 D | compute_pe.h | 35 int pairflag, bondflag, angleflag, dihedralflag, improperflag, kspaceflag, fixflag;
|
H A D | compute_pe_atom.h | 38 int pairflag, bondflag, angleflag, dihedralflag, improperflag;
|
H A D | compute_stress_atom.h | 38 int keflag, pairflag, bondflag, angleflag, dihedralflag, improperflag;
|
H A D | compute_centroid_stress_atom.h | 38 int keflag, pairflag, bondflag, angleflag, dihedralflag, improperflag;
|
H A D | compute_pressure.h | 46 int keflag, pairflag, bondflag, angleflag, dihedralflag, improperflag; variable
|
H A D | molecule.h | 45 int bondflag, angleflag, dihedralflag, improperflag; variable
|
/dports/science/lammps/lammps-stable_29Sep2021/src/BOCS/ |
H A D | compute_pressure_bocs.cpp | 78 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 D | compute_pressure_bocs.h | 63 int keflag, pairflag, bondflag, angleflag, dihedralflag, improperflag; variable
|
/dports/science/lammps/lammps-stable_29Sep2021/src/MC/ |
H A D | fix_bond_break.h | 47 int angleflag, dihedralflag, improperflag; variable
|
H A D | fix_bond_create.h | 59 int angleflag, dihedralflag, improperflag; variable
|
H A D | fix_bond_break.cpp | 154 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 D | atom_vec_template.cpp | 76 if (onemols[i]->dihedralflag) dihedrals_allow = 1; in process_args()
|