Home
last modified time | relevance | path

Searched refs:Dihedral (Results 1 – 25 of 542) sorted by relevance

12345678910>>...22

/dports/science/vipster/vipster-1.19.1b-14-g7168a1b/vipster/
H A Dbond.py.cpp8 PYBIND11_MAKE_OPAQUE(std::vector<Vipster::Dihedral>);
14 py::bind_vector<std::vector<Dihedral>>(m,"__DihedralVector__"); in Bond()
63 py::class_<Dihedral>(m, "Dihedral") in Bond()
64 .def("__repr__", [](const Dihedral &a){ in Bond()
69 .def_readonly("at1", &Dihedral::at1) in Bond()
70 .def_readonly("at2", &Dihedral::at2) in Bond()
71 .def_readonly("at3", &Dihedral::at3) in Bond()
72 .def_readonly("at4", &Dihedral::at4) in Bond()
/dports/math/gap/gap-4.11.0/pkg/ctbllib/data/
H A Dgrp_dirprod.dat47 ["2A5xD10",[[["2.A5"],["Dihedral",10]]]],
323 ["A9xS3",[[["A9"],["Dihedral",6]]]],
329 ["D6xD10",[[["Dihedral",6],["Dihedral",10]]]],
335 ["D8xV4",[[["Dihedral",8],["V4"]]]],
354 ["S10xS3",[[["A10.2"],["Dihedral",6]]]],
370 ["S3xTh",[[["Dihedral",6],["Th"]]]],
384 ["S5xS3",[[["A5.2"],["Dihedral",6]]]],
392 ["S7xS3",[[["A7.2"],["Dihedral",6]]]],
397 ["S8xS3",[[["A8.2"],["Dihedral",6]]]],
401 ["S9xS3",[[["A9.2"],["Dihedral",6]]]],
[all …]
H A Dctoholpl.tbl473 [["A5"],["A4"],["A4"],["Dihedral",10],["Dihedral",10],["S3"],["S3"],["V4"],
516 2],[1,2],[1,2],[1],[1],[1],[1],[1],[1]],[["A5"],["Dihedral",10],["Dihedral",
649 "A5","2.A5"],["Dihedral",10],["Dihedral",10],["S3"],["S3"],["V4"],["V4"],
683 2],[1,3,2],[1,2,2,2]],[["A5"],["Dihedral",10],["Dihedral",10],["Dihedral",10],
2302 ["3^2:4"],["Symm(4)"],["Symm(4)"],["3^2:2"],["Dihedral",10],["Dihedral",
2648 1,4,5,6,2],[1,2,2,2,2,2,2,2]],[["L2(8)"],["Dihedral",18],["Dihedral",
2707 1,4,5,6,2],[1,2,2,2,2,2,2,2]],[["L2(8)"],["Dihedral",18],["Dihedral",
2767 1,4,5,6,2],[1,2,2,2,2,2,2,2]],[["L2(8)"],["Dihedral",18],["Dihedral",
2862 1],[1]],[["L2(8)"],["2^3:7"],["2^3:7"],["Dihedral",14],["Dihedral",
2965 2]],[["L2(11)"],["Dihedral",12],["Dihedral",12],["Dihedral",12],["Dihedral",
[all …]
H A Dctomax11.tbl374 ["ConstructPermuted",["Dihedral",14]]);
395 ["ConstructPermuted",["Dihedral",110]]);
414 ["ConstructPermuted",["Dihedral",114]]);
433 ["ConstructPermuted",["Dihedral",122]]);
451 ["ConstructPermuted",["Dihedral",126]]);
582 ["ConstructDirectProduct",[["A5.2"],["Dihedral",6]]]);
605 ["ConstructDirectProduct",[["A7.2"],["Dihedral",6]]]);
624 ["ConstructDirectProduct",[["A8.2"],["Dihedral",6]]]);
651 ["ConstructDirectProduct",[["A9.2"],["Dihedral",6]]]);
665 ["ConstructDirectProduct",[["A10.2"],["Dihedral",6]]]);
[all …]
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/
H A Ddihedral.cpp64 Dihedral::Dihedral(LAMMPS *lmp) : Pointers(lmp) in Dihedral() function in Dihedral
82 Dihedral::~Dihedral() in ~Dihedral()
92 void Dihedral::init() in init()
106 void Dihedral::ev_setup(int eflag, int vflag) in ev_setup()
163 void Dihedral::ev_tally(int i1, int i2, int i3, int i4, in ev_tally()
283 double Dihedral::memory_usage() in memory_usage()
H A Ddihedral.h54 class Dihedral : protected Pointers {
67 Dihedral(class LAMMPS *);
68 virtual ~Dihedral();
H A Ddihedral_hybrid.h60 class DihedralHybrid : public Dihedral {
63 Dihedral **styles; // class list for each Dihedral style
/dports/science/lammps/lammps-stable_29Sep2021/src/
H A Dforce.h24 class Dihedral; variable
80 Dihedral *dihedral;
92 typedef Dihedral *(*DihedralCreator)(LAMMPS *);
138 Dihedral *new_dihedral(const std::string &, int, int &);
139 Dihedral *dihedral_match(const std::string &);
159 template <typename T> static Dihedral *dihedral_creator(LAMMPS *);
H A Ddihedral.h21 class Dihedral : protected Pointers {
45 Dihedral(class LAMMPS *);
46 virtual ~Dihedral();
H A Ddihedral.cpp32 Dihedral::Dihedral(LAMMPS *lmp) : Pointers(lmp) in Dihedral() function in Dihedral
56 Dihedral::~Dihedral() in ~Dihedral()
69 void Dihedral::init() in init()
95 void Dihedral::ev_setup(int eflag, int vflag, int alloc) in ev_setup()
184 void Dihedral::ev_tally(int i1, int i2, int i3, int i4, in ev_tally()
393 void Dihedral::problem(const char *filename, int lineno, in problem()
413 double Dihedral::memory_usage() in memory_usage()
H A Ddihedral_deprecated.h27 class DihedralDeprecated : public Dihedral {
29 DihedralDeprecated(class LAMMPS *lmp) : Dihedral(lmp) {} in DihedralDeprecated()
H A Ddihedral_hybrid.h27 class DihedralHybrid : public Dihedral {
30 Dihedral **styles; // class list for each Dihedral style
/dports/science/py-MDAnalysisTests/MDAnalysisTests-0.19.2/MDAnalysisTests/analysis/
H A Dtest_dihedrals.py33 from MDAnalysis.analysis.dihedrals import Dihedral, Ramachandran, Janin
46 dihedral = Dihedral([atomgroup]).run()
54 dihedral = Dihedral([atomgroup]).run(start=5, stop=6)
62 dihedral = Dihedral([atomgroup, atomgroup]).run()
71 dihedral = Dihedral([atomgroup[:2]]).run()
/dports/biology/protomol/protomol/framework/base/
H A DiSGPAR.h97 struct Dihedral{ struct
99 Dihedral(){} in Dihedral() argument
102 Dihedral(int a) { in Dihedral() function
127 friend Report::MyStreamer& operator<< (Report::MyStreamer& OS, const Dihedral & p); argument
292 std::vector<Dihedral> dihedrals;
H A DPAR.h79 struct Dihedral{ struct
81 Dihedral(){} in Dihedral() argument
82 …Dihedral(int a, std::string b, std::string c, std::string d, std::string e, Real f, int g, Real h): in Dihedral() function
86 Dihedral(int a, std::string b, std::string c, std::string d, std::string e, in Dihedral() function
102 friend Report::MyStreamer& operator<< (Report::MyStreamer& OS, const Dihedral & p); argument
225 std::vector<Dihedral> dihedrals;
H A DPSF.h80 struct Dihedral { struct
82 Dihedral():number(0),atom1(0),atom2(0),atom3(0),atom4(0){} in Dihedral() function
83 Dihedral(int a, int b, int c, int d, int e):number(a),atom1(b),atom2(c),atom3(d),atom4(e){} in Dihedral() argument
180 std::vector<Dihedral> dihedrals;
/dports/science/wxmacmolplt/wxmacmolplt-7.7-43-g9a46f7a/src/
H A Dzmatrixcalculator.cpp457 float Dihedral = (float) acos(Dot); in UpdateValues() local
459 if (fabs(Dihedral) < kZeroTolerance) Dihedral = 0.0; in UpdateValues()
460 else if (fabs(Dihedral-Pi) < kZeroTolerance) Dihedral = Pi; in UpdateValues()
462 if (Sense < 0.0) Dihedral = -Dihedral; in UpdateValues()
463 Dihedral *= 180.0/Pi; in UpdateValues()
465 temp.Printf(wxT("%.5f"), Dihedral); in UpdateValues()
H A DInternals.cpp234 float BondLength, BondAngle, Dihedral=0.0; in UpdateInternalValuesAtom() local
291 Dihedral = acos(Dot); in UpdateInternalValuesAtom()
293 if (fabs(Dihedral) < kZeroTolerance) Dihedral = 0.0; in UpdateInternalValuesAtom()
294 else if (fabs(Dihedral-Pi) < kZeroTolerance) Dihedral = Pi; in UpdateInternalValuesAtom()
296 if (Sense < 0.0) Dihedral = -Dihedral; in UpdateInternalValuesAtom()
297 Dihedral *= 180.0/Pi; in UpdateInternalValuesAtom()
299 Values[3*theAtom+2] = Dihedral; in UpdateInternalValuesAtom()
/dports/math/gap/gap-4.11.0/lib/
H A Dctblauto.gd126 ## gap> tbld8:= CharacterTable( "Dihedral", 8 );;
128 ## [ Character( CharacterTable( "Dihedral(8)" ), [ 1, 1, 1, 1, 1 ] ),
129 ## Character( CharacterTable( "Dihedral(8)" ), [ 1, 1, 1, -1, -1 ] ),
130 ## Character( CharacterTable( "Dihedral(8)" ), [ 1, -1, 1, 1, -1 ] ),
131 ## Character( CharacterTable( "Dihedral(8)" ), [ 1, -1, 1, -1, 1 ] ),
132 ## Character( CharacterTable( "Dihedral(8)" ), [ 2, 0, -2, 0, 0 ] ) ]
232 ## gap> tbld6:= CharacterTable( "Dihedral", 6 );;
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/trueresult/
H A Dgeoopt_constrain1a.ref290 32 Dihedral angle 3 1 2 5 60.000 deg.
291 33 Dihedral angle 3 1 2 6 180.000 deg.
292 34 Dihedral angle 3 1 2 8 -60.000 deg.
293 35 Dihedral angle 4 1 2 5 180.000 deg.
294 36 Dihedral angle 4 1 2 6 -60.000 deg.
295 37 Dihedral angle 4 1 2 8 60.000 deg.
296 38 Dihedral angle 5 2 1 7 -60.000 deg.
297 39 Dihedral angle 6 2 1 7 60.000 deg.
298 40 Dihedral angle 7 1 2 8 180.000 deg.
/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/
H A Dthr_omp.h35 class Dihedral; variable
167 void ev_tally_thr(Dihedral *const, const int, const int, const int, const int, const int,
/dports/math/pari/pari-2.13.3/src/functions/modular_forms/
H A Dgetcache46 [ "Dihedral" 0 0 0 0]
57 ["Dihedral" 1000 0 0 2278208]
/dports/science/gromacs/gromacs-2021.4/src/gromacs/trajectoryanalysis/modules/
H A Dangle.cpp244 Dihedral, enumerator
422 const bool bSingle = (g1type_ == Group1Type::Angle || g1type_ == Group1Type::Dihedral); in optionsFinished()
447 case Group1Type::Dihedral: natoms1_ = 4; break; in optionsFinished()
586 double histogramMin = (g1type_ == Group1Type::Dihedral ? -180.0 : 0); in initAnalysis()
748 case Group1Type::Dihedral: in analyzeFrame()
/dports/science/lammps/lammps-stable_29Sep2021/doc/src/
H A Ddihedrals.rst1 Dihedral Styles
/dports/science/py-ase/ase-3.22.0/ase/test/precon/
H A Dtest_ff_and_precon_c60.py6 from ase.utils.ff import Morse, Angle, Dihedral, VdW
65 dihedrals.append(Dihedral(atomi=j, atomj=i, atomk=k,

12345678910>>...22