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Searched refs:trj2 (Results 1 – 5 of 5) sorted by relevance

/dports/science/xtb/xtb-6.4.1/src/solv/
H A Dsasa.f9041 & wrp, trj2, angWeight, angGrid, sasa, dsdrt) argument
62 real(wp), intent(in) :: trj2(:, :) local
112 call compute_w_sp(nat, nnlists(:nno, iat), trj2, vdwsa, xyz, nno, xyzp, &
151 real(wp),intent(in) :: trj2(2,nat) local
168 if(tj2.lt.trj2(2,ia)) then
169 if(tj2.le.trj2(1,ia)) then
H A Dcosmo.f9087 real(wp), allocatable :: trj2(:, :) component
201 allocate(self%trj2(2, self%nat))
210 self%trj2(1, iat) = (self%vdwsa(iat)-w)**2
211 self%trj2(2, iat) = (self%vdwsa(iat)+w)**2
257 & self%wrp, self%trj2, self%angWeight, self%angGrid, &
H A Dgbsa.f9098 real(wp), allocatable :: trj2(:, :) component
350 allocate(self%trj2(2, self%nat))
359 self%trj2(1, iat) = (self%vdwsa(iat)-w)**2
360 self%trj2(2, iat) = (self%vdwsa(iat)+w)**2
419 & self%wrp, self%trj2, self%angWeight, self%angGrid, &
/dports/science/py-pymol/pymol-open-source-2.4.0/modules/pymol/
H A Dconstants.py43 trj2 = 45 # trj trajectroy format (via plugin) variable in _loadable
H A Dimporting.py110 return 'trj', loadable.trj2