| 1 | ! **************************************************************
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| 2 | !
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| 3 | ! This file contains the subroutines: opereg,gdtgbl,gdtreg
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| 4 | !
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| 5 | ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
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| 6 | ! Shura Hayryan, Chin-Ku
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| 7 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
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| 8 | ! Jan H. Meinke, Sandipan Mohanty
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| 9 | !
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| 10 | ! **************************************************************
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| 11 |
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| 12 | subroutine opereg(nml)
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| 13 |
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| 14 | ! .......................................................................
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| 15 | ! PURPOSE: calculate regul. energy & it's partial derivatives
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| 16 | ! for molecule 'nml' vs. variables 'iv'
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| 17 | !
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| 18 | ! NB: if the unit axis for an internal variable coincides with a
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| 19 | ! global axis (i.e. for torsion or bond length variation round
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| 20 | ! or along 'xrfax', respectively, and bd. angle var. round
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| 21 | ! 'zrfax'): VdW & 14 interaction partners of moving set atoms
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| 22 | ! should be used for calculation, instead of the mov. sets,
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| 23 | ! with opposite sign.
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| 24 | !
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| 25 | ! Example: By the the way the molecule-fixed system is set up,
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| 26 | ! changes in Phi_1 affect atomic positions BEFORE the
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| 27 | ! N-C^alpha bond relatively to the space-fixed system,
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| 28 | ! not the moving set of Phi_1.
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| 29 | !
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| 30 | ! CALLS: gdtgbl, gdtreg
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| 31 | ! ......................................................................
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| 32 |
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| 33 | include 'INCL.H'
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| 34 | include 'INCP.H'
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| 35 |
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| 36 | dimension xfat(mxat),yfat(mxat),zfat(mxat),
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| 37 | & xfrat(mxat),yfrat(mxat),zfrat(mxat),
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| 38 |
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| 39 | & xfvr(mxvr),yfvr(mxvr),zfvr(mxvr),
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| 40 | & xfrvr(mxvr),yfrvr(mxvr),zfrvr(mxvr)
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| 41 |
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| 42 | logical lnb
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| 43 |
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| 44 |
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| 45 | ntlvr=nvrml(nml)
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| 46 | if (ntlvr.eq.0) then
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| 47 | write (*,'(a,i4)')
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| 48 | & ' opereg> No variables defined in molecule #',nml
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| 49 | return
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| 50 | endif
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| 51 |
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| 52 | ix2=ixrfpt(2,nml) ! as indicator for situation noted above
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| 53 |
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| 54 | ifivr=ivrml1(nml) ! 1st var. &
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| 55 | ilavr=ifivr+ntlvr-1 ! last var. of 'nml'
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| 56 |
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| 57 | ! --------------------------- initializations
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| 58 | do i=ifivr,ilavr
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| 59 | gdeyrg(i)=0.d0
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| 60 | xfvr(i)=0.d0
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| 61 | yfvr(i)=0.d0
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| 62 | zfvr(i)=0.d0
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| 63 | xfrvr(i)=0.d0
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| 64 | yfrvr(i)=0.d0
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| 65 | zfrvr(i)=0.d0
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| 66 | enddo
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| 67 |
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| 68 | ii=(nml-1)*6
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| 69 |
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| 70 | do i=ii+1,ii+6
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| 71 | gdeygb(i) = 0.d0
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| 72 | enddo
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| 73 |
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| 74 | x1=rfpt(1,nml) ! r_1
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| 75 | y1=rfpt(2,nml)
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| 76 | z1=rfpt(3,nml)
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| 77 |
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| 78 | a= gbpr(4,nml) ! alpha
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| 79 | sa = sin(a)
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| 80 | ca = cos(a)
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| 81 |
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| 82 | xk = yrfax(1,nml) ! axis K
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| 83 | yk = yrfax(2,nml)
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| 84 | zk = yrfax(3,nml)
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| 85 |
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| 86 | eyrg = 0.d0
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| 87 |
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| 88 | do i=iatrs1(irsml1(nml)),iatrs2(irsml2(nml))
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| 89 |
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| 90 | j = ixatp(i)
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| 91 | if (j.gt.0) then
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| 92 |
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| 93 | xi = xat(i) ! position of atom in internal model
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| 94 | yi = yat(i)
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| 95 | zi = zat(i)
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| 96 |
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| 97 | xji = xatp(j) - xi ! x distance between internal model and PDB
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| 98 | yji = yatp(j) - yi
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| 99 | zji = zatp(j) - zi
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| 100 |
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| 101 | eyrg = eyrg + xji**2 + yji**2 + zji**2 ! The regularization energy is just
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| 102 | ! the sum over the atom distances
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| 103 | ! squared.
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| 104 |
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| 105 | dx = 2.d0 * xji ! f = - dE/dR_i
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| 106 | dy = 2.d0 * yji ! The factor of 2 comes from the derivative
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| 107 | dz = 2.d0 * zji
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| 108 |
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| 109 | ! =============================================== global pars.
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| 110 |
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| 111 | gdeygb(ii+1) = gdeygb(ii+1) - dx ! d(E_ij) / d(x_i)
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| 112 | gdeygb(ii+2) = gdeygb(ii+2) - dy ! d(E_ij) / d(y_i)
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| 113 | gdeygb(ii+3) = gdeygb(ii+3) - dz ! d(E_ij) / d(z_i)
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| 114 |
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| 115 | ! -------------------------- r = r_i - r_1
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| 116 | x = xi - x1
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| 117 | y = yi - y1
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| 118 | z = zi - z1
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| 119 |
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| 120 | gdeygb(ii+4) = gdeygb(ii+4) +dx*y-dy*x ! d(E_ij) / d(a)
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| 121 |
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| 122 | gdeygb(ii+5) = gdeygb(ii+5) +z*(dy*ca-dx*sa)+dz*(x*sa-y*ca) ! d(E_ij) / d(b)
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| 123 |
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| 124 | gdeygb(ii+6) = gdeygb(ii+6) +dx*(zk*y-yk*z)+dy*(xk*z-zk*x) ! d(E_ij) / d(g)
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| 125 | & +dz*(yk*x-xk*y)
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| 126 |
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| 127 | ! =============================================== for internal vars.
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| 128 |
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| 129 | xfat(i) = dx
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| 130 | yfat(i) = dy
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| 131 | zfat(i) = dz
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| 132 |
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| 133 | xfrat(i) = dy*zi-dz*yi ! g = f x r
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| 134 | yfrat(i) = dz*xi-dx*zi !
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| 135 | zfrat(i) = dx*yi-dy*xi !
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| 136 |
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| 137 | else
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| 138 | xfat(i) = 0.d0
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| 139 | yfat(i) = 0.d0
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| 140 | zfat(i) = 0.d0
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| 141 | xfrat(i) = 0.d0
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| 142 | yfrat(i) = 0.d0
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| 143 | zfrat(i) = 0.d0
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| 144 | endif
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| 145 |
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| 146 | enddo ! atoms
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| 147 |
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| 148 | if (tesgrd) call gdtgbl(nml)
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| 149 |
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| 150 | i1s=imsml1(nml)+nmsml(nml) ! last mov. set of 'nml' + 1
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| 151 | i1a=iadml1(nml)+nadml(nml) ! last added var. of 'nml' + 1
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| 152 |
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| 153 | do io=ilavr,ifivr,-1 ! ______ loop over vars in desc. order
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| 154 |
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| 155 | lnb = .false. ! = true, if situation noted above takes place
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| 156 |
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| 157 | iv=iorvr(io) ! index,
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| 158 | it=ityvr(iv) ! type,
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| 159 | ia=iatvr(iv) ! primary mov. atom,
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| 160 | ib=iowat(ia) ! "base" of current var.
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| 161 |
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| 162 | xb=xat(ib)
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| 163 | yb=yat(ib)
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| 164 | zb=zat(ib)
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| 165 |
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| 166 | ! ---------------------------------------- axis for var.
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| 167 |
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| 168 | if (it.eq.3) then ! torsion
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| 169 |
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| 170 | ex= xtoat(ib)
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| 171 | ey= ytoat(ib)
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| 172 | ez= ztoat(ib)
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| 173 |
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| 174 | if (ib.eq.ix2) lnb = .true.
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| 175 |
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| 176 | elseif (it.eq.2) then ! b.angle
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| 177 |
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| 178 | ex= xbaat(ia)
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| 179 | ey= ybaat(ia)
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| 180 | ez= zbaat(ia)
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| 181 |
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| 182 | if (ib.eq.ix2) lnb = .true.
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| 183 |
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| 184 | elseif (it.eq.1) then ! b.length
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| 185 |
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| 186 | ex=xtoat(ia)
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| 187 | ey=ytoat(ia)
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| 188 | ez=ztoat(ia)
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| 189 |
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| 190 | if (ia.eq.ix2) lnb = .true.
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| 191 |
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| 192 | endif
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| 193 |
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| 194 | xfiv=0.0
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| 195 | yfiv=0.0
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| 196 | zfiv=0.0
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| 197 | xfriv=0.0
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| 198 | yfriv=0.0
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| 199 | zfriv=0.0
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| 200 |
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| 201 | if (.not.lnb) then
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| 202 |
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| 203 | i2s=i1s-1 ! last m.s &
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| 204 | i1s=imsvr1(iv) ! 1st m.s for var. index 'iv'
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| 205 |
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| 206 | do ims=i1s,i2s ! __ loop over moving sets
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| 207 |
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| 208 | i1=latms1(ims) ! 1st &
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| 209 | i2=latms2(ims) ! last mov. atom in mov. set 'ims'
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| 210 |
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| 211 | do i=i1,i2 ! __ loop over atoms i ===================
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| 212 |
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| 213 | xfiv = xfiv + xfat(i) ! f
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| 214 | yfiv = yfiv + yfat(i) !
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| 215 | zfiv = zfiv + zfat(i) !
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| 216 |
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| 217 | xfriv = xfriv + xfrat(i) ! g
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| 218 | yfriv = yfriv + yfrat(i) !
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| 219 | zfriv = zfriv + zfrat(i) !
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| 220 |
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| 221 | enddo ! ... atoms i
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| 222 | enddo ! ... m.s.
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| 223 |
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| 224 | i2a=i1a-1 ! last &
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| 225 | i1a=iadvr1(iv) ! 1st 'added' var. for 'iv'
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| 226 |
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| 227 | do iad=i1a,i2a ! loop over add. var.
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| 228 |
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| 229 | lad=ladvr(iad)
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| 230 |
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| 231 | xfiv = xfiv + xfvr(lad)
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| 232 | yfiv = yfiv + yfvr(lad)
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| 233 | zfiv = zfiv + zfvr(lad)
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| 234 | xfriv = xfriv + xfrvr(lad)
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| 235 | yfriv = yfriv + yfrvr(lad)
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| 236 | zfriv = zfriv + zfrvr(lad)
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| 237 |
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| 238 | enddo
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| 239 |
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| 240 | else
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| 241 |
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| 242 | do ivw=ivwat1(ia),ivwat2(ia) ! vdW-domains of 'ia'
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| 243 | do j=lvwat1(ivw),lvwat2(ivw) ! .. their atoms
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| 244 |
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| 245 | xfiv = xfiv - xfat(j)
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| 246 | yfiv = yfiv - yfat(j)
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| 247 | zfiv = zfiv - zfat(j)
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| 248 |
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| 249 | xfriv = xfriv - xfrat(j)
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| 250 | yfriv = yfriv - yfrat(j)
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| 251 | zfriv = zfriv - zfrat(j)
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| 252 |
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| 253 | enddo
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| 254 | enddo
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| 255 |
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| 256 | do i14=i14at1(ia),i14at2(ia) ! 1-4 partn. of 'ia'
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| 257 | j=l14at(i14)
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| 258 |
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| 259 | xfiv = xfiv - xfat(j)
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| 260 | yfiv = yfiv - yfat(j)
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| 261 | zfiv = zfiv - zfat(j)
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| 262 |
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| 263 | xfriv = xfriv - xfrat(j)
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| 264 | yfriv = yfriv - yfrat(j)
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| 265 | zfriv = zfriv - zfrat(j)
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| 266 |
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| 267 | enddo
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| 268 |
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| 269 | endif
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| 270 |
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| 271 | xfvr(iv) = xfiv
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| 272 | yfvr(iv) = yfiv
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| 273 | zfvr(iv) = zfiv
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| 274 | xfrvr(iv) = xfriv
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| 275 | yfrvr(iv) = yfriv
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| 276 | zfrvr(iv) = zfriv
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| 277 |
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| 278 | if (it.eq.3.or.it.eq.2) then ! torsion,b.angle
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| 279 |
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| 280 | gdeyrg(iv)= (ey*zb-ez*yb)*xfiv+(ez*xb-ex*zb)*yfiv+
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| 281 | & (ex*yb-ey*xb)*zfiv
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| 282 | & +ex*xfriv+ey*yfriv+ez*zfriv
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| 283 |
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| 284 | elseif (it.eq.1) then ! b.length
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| 285 |
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| 286 | gdeyrg(iv)= -(ex*xfiv+ey*yfiv+ez*zfiv)
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| 287 |
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| 288 | endif
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| 289 |
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| 290 | if (tesgrd) call gdtreg(nml,iv)
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| 291 |
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| 292 | enddo ! ... variables in desc. order
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| 293 |
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| 294 | return
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| 295 | end
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| 296 | ! **************************
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| 297 | subroutine gdtgbl(nml)
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| 298 | !
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| 299 | ! CALLS: bldmol,enyreg
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| 300 | !
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| 301 | ! -------------------------- gradtest for 'gbpr'
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| 302 |
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| 303 | include 'INCL.H'
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| 304 |
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| 305 | parameter (del=1.d-7)
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| 306 |
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| 307 |
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| 308 | ii=(nml-1)*6
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| 309 |
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| 310 | do i = 1,6
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| 311 |
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| 312 | ! ----------------------------- modify
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| 313 | pro = gbpr(i,nml)
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| 314 | gbpr(i,nml) = pro+del
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| 315 | call bldmol(nml)
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| 316 |
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| 317 | gdn = ( enyreg(nml) - eyrg ) / del
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| 318 |
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| 319 | write (*,*) ' Gb. var #',(ii+i),': ',gdeygb(ii+i),gdn,
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| 320 | & abs(gdn-gdeygb(ii+i))
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| 321 | ! ----------------------------- restore
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| 322 | gbpr(i,nml) = pro
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| 323 | call bldmol(nml)
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| 324 |
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| 325 | enddo ! pars.
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| 326 |
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| 327 | return
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| 328 | end
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| 329 | ! *****************************
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| 330 | subroutine gdtreg(nml,iv)
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| 331 |
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| 332 | ! .................................................................
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| 333 | ! PURPOSE: calculate partial derivative of reg. energy for molecule
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| 334 | ! 'nml' vs. variable 'iv' NUMERICALLY and compare with
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| 335 | ! its value obtained analytically
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| 336 | !
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| 337 | ! CALLS: setvar, enyreg
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| 338 | ! .................................................................
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| 339 |
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| 340 | include 'INCL.H'
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| 341 |
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| 342 | parameter (del=1.d-6)
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| 343 |
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| 344 | dimension vlvrx(mxvr)
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| 345 |
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| 346 | ! ____________________________ get & save values of variables
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| 347 | do i=1,ivrml1(ntlml)+nvrml(ntlml)-1
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| 348 | it=ityvr(i) ! type
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| 349 | if (it.eq.3) then ! torsion
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| 350 | vlvrx(i)=toat(iatvr(i))
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| 351 | elseif (it.eq.2) then ! b.angle
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| 352 | vlvrx(i)=baat(iatvr(i))
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| 353 | elseif (it.eq.1) then ! b.length
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| 354 | vlvrx(i)=blat(iatvr(i))
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| 355 | endif
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| 356 | enddo
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| 357 |
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| 358 | ovr=vlvrx(iv)
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| 359 | vlvrx(iv)=ovr+del ! change variable 'iv' by 'del'
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| 360 | call setvar(nml,vlvrx)
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| 361 |
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| 362 | eynw=enyreg(nml)
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| 363 |
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| 364 | gdn=(eynw-eyrg)/del ! numerical derivative
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| 365 | gda=gdeyrg(iv) ! analytical der.
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| 366 |
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| 367 | write (*,'(1x,2a,2(e12.6,a))') nmvr(iv),': ',gda,' (',
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| 368 | & abs(gda-gdn),')'
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| 369 |
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| 370 | ! _________________________ restore vars
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| 371 | vlvrx(iv)=ovr
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| 372 | call setvar(nml,vlvrx)
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| 373 |
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| 374 | return
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| 375 | end
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| 376 |
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