/dports/science/xtb/xtb-6.4.1/src/ |
H A D | zmatpr.f90 | 33 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
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H A D | intmodes.f90 | 537 call dihed(xyz,ii,j,k,l,geo(3,i))
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/dports/science/tinker/tinker/source/ |
H A D | pssrot.f | 172 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
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H A D | newtrot.f | 128 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
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H A D | minirot.f | 96 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
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H A D | optirot.f | 96 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
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H A D | initrot.f | 93 if (.not. allocated(dihed)) allocate (dihed(n)) 120 dihed(nomega) = ztors(i) / radian 219 dihed(nomega) = ztors(i) / radian
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H A D | zatom.f | 20 subroutine zatom (bionum,bond,angle,dihed,iz1,iz2,iz3,iz4) argument 42 real*8 dihed local 64 ztors(n) = dihed
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H A D | omega.f | 26 real*8, allocatable :: dihed(:)
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H A D | optsave.f | 92 dihed(i) = xx(i) / scale(i) 93 ztors(zline(i)) = dihed(i) * radian
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H A D | final.f | 643 if (allocated(dihed)) deallocate (dihed)
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/dports/science/py-molmod/molmod-1.4.8/molmod/ |
H A D | zmatrix.py | 140 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)
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/dports/science/py-MDAnalysis/MDAnalysis-0.19.2/MDAnalysis/topology/ |
H A D | TOPParser.py | 563 dihed = [] 569 dihed.append(vals) 571 dihed.append(i) 572 dihed = sorted(set(dihed)) 573 dihedrals = Dihedrals(dihed)
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/dports/biology/babel/babel-1.6/ |
H A D | intcart.c | 20 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()
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/dports/science/vipster/vipster-1.19.1b-14-g7168a1b/gui/qt/toolwidgets/ |
H A D | pickwidget.cpp | 36 QString idx1, QString idx2, QString idx3, QString idx4, double dihed) in printDihed() argument 41 QString::number(dihed) + "°"; in printDihed()
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/dports/biology/molden/molden5.8/ |
H A D | wrzmat.f | 1740 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 …]
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H A D | pred.f | 185 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
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/dports/science/vipster/vipster-1.19.1b-14-g7168a1b/vipster/plugins/ |
H A D | lmpinput.cpp | 569 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;
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/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
H A D | thr_omp.cpp | 1114 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()
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/dports/science/gabedit/GabeditSrc251_300720/src/Geometry/ |
H A D | GeomConversion.c | 445 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()
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H A D | GeomZmatrix.c | 377 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 …]
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H A D | DrawGeomCairo.c | 7291 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()
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/pka-lig/UHBD/ |
H A D | uhbd2-lig.out | 140 subunits subs bonds angls dihed at cog cent of subs
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H A D | uhbd1-lig.out | 140 subunits subs bonds angls dihed at cog cent of subs
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/dports/science/bagel/bagel-1.2.2/src/molecule/ |
H A D | molecule.cc | 720 …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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