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Searched refs:dihed (Results 1 – 25 of 33) sorted by relevance

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/dports/science/xtb/xtb-6.4.1/src/
H A Dzmatpr.f9033 real(wp) :: bl,ang,dihed local
51 dihed=geo(3,i)*180./pi
52 if(dihed.gt.180.0d0)dihed=dihed-360.0d0
54 & i,toSymbol(at(i)),bl,ang,dihed,na(i),nb(i),nc(i)
68 dihed=geo(3,i)*180./pi
69 if(dihed.gt.180.0d0)dihed=dihed-360.0d0
71 & toSymbol(at(i)),na(i),bl,nb(i),ang,nc(i),dihed
H A Dintmodes.f90537 call dihed(xyz,ii,j,k,l,geo(3,i))
/dports/science/tinker/tinker/source/
H A Dpssrot.f172 xx(i) = dihed(i)
183 dihed(i) = xx(i)
184 ztors(zline(i)) = dihed(i) * radian
252 dihed(i) = xx(i)
253 ztors(zline(i)) = dihed(i) * radian
375 dihed(k) = zorig(k) / radian
555 dihed(i) = ztors(zline(i)) / radian
556 xx(i) = dihed(i)
572 dihed(i) = xx(i)
573 ztors(zline(i)) = dihed(i) * radian
H A Dnewtrot.f128 xx(i) = dihed(i)
139 dihed(i) = xx(i)
140 ztors(zline(i)) = dihed(i) * radian
246 dihed(i) = xx(i)
247 ztors(zline(i)) = dihed(i) * radian
307 dihed(i) = xx(i)
308 ztors(zline(i)) = dihed(i) * radian
H A Dminirot.f96 xx(i) = dihed(i) * scale(i)
106 dihed(i) = xx(i) / scale(i)
107 ztors(zline(i)) = dihed(i) * radian
214 dihed(i) = xx(i) / scale(i)
215 ztors(zline(i)) = dihed(i) * radian
H A Doptirot.f96 xx(i) = dihed(i) * scale(i)
106 dihed(i) = xx(i) / scale(i)
107 ztors(zline(i)) = dihed(i) * radian
214 dihed(i) = xx(i) / scale(i)
215 ztors(zline(i)) = dihed(i) * radian
H A Dinitrot.f93 if (.not. allocated(dihed)) allocate (dihed(n))
120 dihed(nomega) = ztors(i) / radian
219 dihed(nomega) = ztors(i) / radian
H A Dzatom.f20 subroutine zatom (bionum,bond,angle,dihed,iz1,iz2,iz3,iz4) argument
42 real*8 dihed local
64 ztors(n) = dihed
H A Domega.f26 real*8, allocatable :: dihed(:)
H A Doptsave.f92 dihed(i) = xx(i) / scale(i)
93 ztors(zline(i)) = dihed(i) * radian
H A Dfinal.f643 if (allocated(dihed)) deallocate (dihed)
/dports/science/py-molmod/molmod-1.4.8/molmod/
H A Dzmatrix.py140 dihed = 0
151 dihed, = ic.dihed_angle(coordinates[[ref0, ref1, ref2, ref3]])
153 result[i] = (self.graph.numbers[i], distance, rel1, angle, rel2, dihed, rel3)
175 for (number, distance, rel1, angle, rel2, dihed, rel3) in zmat[3:]:
202 x = distance*np.cos(dihed)*np.sin(angle)
203 y = distance*np.sin(dihed)*np.sin(angle)
/dports/science/py-MDAnalysis/MDAnalysis-0.19.2/MDAnalysis/topology/
H A DTOPParser.py563 dihed = []
569 dihed.append(vals)
571 dihed.append(i)
572 dihed = sorted(set(dihed))
573 dihedrals = Dihedrals(dihed)
/dports/biology/babel/babel-1.6/
H A Dintcart.c20 register double dist,angle,dihed; in int_to_cart() local
67 dihed = T(i) * DEG_TO_RAD; in int_to_cart()
100 sind = -sin(dihed); in int_to_cart()
101 cosd = cos(dihed); in int_to_cart()
/dports/science/vipster/vipster-1.19.1b-14-g7168a1b/gui/qt/toolwidgets/
H A Dpickwidget.cpp36 QString idx1, QString idx2, QString idx3, QString idx4, double dihed) in printDihed() argument
41 QString::number(dihed) + "°"; in printDihed()
/dports/biology/molden/molden5.8/
H A Dwrzmat.f1740 real dihed local
1770 call intcor(intc,dihed,isel,4)
1776 if (abs(dihed).lt.5.0e0) then
1852 real dihed local
1875 call intcor(intc,dihed,isel,4)
2143 real bond,angle,dihed local
2192 call intcor(intc,dihed,isel,4)
2194 bet(nwrit) = dihed
4474 real bond,angle,dihed local
4568 call intcor(intc,dihed,isel,4)
[all …]
H A Dpred.f185 real dihed local
202 call tomold(dihed,isel,4)
203 phi = dihed
212 real dihed local
227 call tomold(dihed,isel,4)
228 psi = dihed
/dports/science/vipster/vipster-1.19.1b-14-g7168a1b/vipster/plugins/
H A Dlmpinput.cpp569 for(const auto& dihed: dihedrals){
570 const std::string& name1 = step[dihed.at1].name;
571 const std::string& name2 = step[dihed.at2].name;
572 const std::string& name3 = step[dihed.at3].name;
573 const std::string& name4 = step[dihed.at4].name;
/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/
H A Dthr_omp.cpp1114 void ThrOMP::ev_tally_thr(Dihedral * const dihed, const int i1, const int i2, in ev_tally_thr() argument
1124 if (dihed->eflag_either) { in ev_tally_thr()
1125 if (dihed->eflag_global) { in ev_tally_thr()
1138 if (dihed->eflag_atom) { in ev_tally_thr()
1154 if (dihed->vflag_either) { in ev_tally_thr()
1163 if (dihed->vflag_global) { in ev_tally_thr()
1183 if (dihed->vflag_atom) { in ev_tally_thr()
1199 if (dihed->cvflag_atom) { in ev_tally_thr()
/dports/science/gabedit/GabeditSrc251_300720/src/Geometry/
H A DGeomConversion.c445 gdouble dist,angle,dihed; in zmat_to_xyz() local
593 dihed = get_value_variableZmat(Geom[i].Dihedral); in zmat_to_xyz()
595 dihed = atof(Geom[i].Dihedral) ; in zmat_to_xyz()
598 dihed *= DEG_TO_RAD; in zmat_to_xyz()
634 sind = -sin(dihed); in zmat_to_xyz()
635 cosd = cos(dihed); in zmat_to_xyz()
H A DGeomZmatrix.c377 dihed *= DEG_TO_RAD; in get_distance_zmatrix()
416 sind = -sin(dihed); in get_distance_zmatrix()
417 cosd = cos(dihed); in get_distance_zmatrix()
590 dihed *= DEG_TO_RAD; in get_angle_zmatrix()
629 sind = -sin(dihed); in get_angle_zmatrix()
630 cosd = cos(dihed); in get_angle_zmatrix()
795 dihed *= DEG_TO_RAD; in get_dihedral_zmatrix()
834 sind = -sin(dihed); in get_dihedral_zmatrix()
835 cosd = cos(dihed); in get_dihedral_zmatrix()
2960 gdouble dihed; in set_entry_Zmat() local
[all …]
H A DDrawGeomCairo.c7291 gdouble dist,angle,dihed; in define_geometry_from_zmat() local
7395 dihed = get_value_variableZmat(Geom[i].Dihedral); in define_geometry_from_zmat()
7397 dihed = atof(Geom[i].Dihedral) ; in define_geometry_from_zmat()
7400 dihed *= DEG_TO_RAD; in define_geometry_from_zmat()
7435 sind = -sin(dihed); in define_geometry_from_zmat()
7436 cosd = cos(dihed); in define_geometry_from_zmat()
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/pka-lig/UHBD/
H A Duhbd2-lig.out140 subunits subs bonds angls dihed at cog cent of subs
H A Duhbd1-lig.out140 subunits subs bonds angls dihed at cog cent of subs
/dports/science/bagel/bagel-1.2.2/src/molecule/
H A Dmolecule.cc720 …const double dihed = (*c)->atom()->dihedral_angle((*i)->atom(), (*j)->atom(), (*k)->atom())/rad2de… in compute_redundant_coordinate() local
757 val.push_back(dihed); in compute_redundant_coordinate()

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