[bd2278d] | 1 | ! **************************************************************
|
---|
| 2 | !
|
---|
| 3 | ! This file contains the subroutines: opesol,gdtsol
|
---|
| 4 | !
|
---|
| 5 | ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
|
---|
| 6 | ! Shura Hayryan, Chin-Ku
|
---|
| 7 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
|
---|
| 8 | ! Jan H. Meinke, Sandipan Mohanty
|
---|
| 9 | !
|
---|
| 10 | ! **************************************************************
|
---|
[e40e335] | 11 |
|
---|
| 12 | subroutine opesol(nml)
|
---|
| 13 |
|
---|
[bd2278d] | 14 | ! ......................................................................
|
---|
| 15 | ! PURPOSE: derivatives of solvatation energy vs. internal variables for
|
---|
| 16 | ! molecule 'nml'
|
---|
| 17 | !
|
---|
| 18 | ! NB: if the unit axis for an internal variable coincides with a
|
---|
| 19 | ! global axis (i.e. for torsion or bond length variation round
|
---|
| 20 | ! or along 'xrfax', respectively, and bd. angle var. round
|
---|
| 21 | ! 'zrfax'): VdW & 14 interaction partners of moving set atoms
|
---|
| 22 | ! should be used for calculation, instead of the mov. sets,
|
---|
| 23 | ! with opposite sign.
|
---|
| 24 | !
|
---|
| 25 | ! Example: By the the way the molecule-fixed system is set up,
|
---|
| 26 | ! changes in Phi_1 affect atomic positions BEFORE the
|
---|
| 27 | ! N-C^alpha bond relatively to the space-fixed system,
|
---|
| 28 | ! not the moving set of Phi_1.
|
---|
| 29 | !
|
---|
| 30 | ! CALLS: esolan, gdtsol
|
---|
| 31 | ! ......................................................................
|
---|
[e40e335] | 32 |
|
---|
| 33 | include 'INCL.H'
|
---|
| 34 |
|
---|
| 35 | dimension xfat(mxat),yfat(mxat),zfat(mxat),
|
---|
[bd2278d] | 36 | & xfrat(mxat),yfrat(mxat),zfrat(mxat),
|
---|
[e40e335] | 37 |
|
---|
[bd2278d] | 38 | & xfvr(mxvr),yfvr(mxvr),zfvr(mxvr),
|
---|
| 39 | & xfrvr(mxvr),yfrvr(mxvr),zfrvr(mxvr)
|
---|
[e40e335] | 40 |
|
---|
| 41 | logical lnb
|
---|
| 42 |
|
---|
| 43 |
|
---|
| 44 | ntlvr=nvrml(nml)
|
---|
| 45 | if (ntlvr.eq.0) then
|
---|
| 46 | write (*,'(a,i4)')
|
---|
[bd2278d] | 47 | & ' opesol> No variables defined in molecule #',nml
|
---|
[e40e335] | 48 | return
|
---|
| 49 | endif
|
---|
| 50 |
|
---|
| 51 | ix2=ixrfpt(2,nml) ! as indicator for situation noted above
|
---|
| 52 |
|
---|
| 53 | ifivr=ivrml1(nml) ! 1st var. &
|
---|
| 54 | ilavr=ifivr+ntlvr-1 ! last var. of 'nml'
|
---|
| 55 |
|
---|
| 56 | do i=ifivr,ilavr ! variables of 'nml'
|
---|
| 57 | gdeysl(i)=0.d0
|
---|
| 58 | xfvr(i)=0.d0
|
---|
| 59 | yfvr(i)=0.d0
|
---|
| 60 | zfvr(i)=0.d0
|
---|
| 61 | xfrvr(i)=0.d0
|
---|
| 62 | yfrvr(i)=0.d0
|
---|
| 63 | zfrvr(i)=0.d0
|
---|
| 64 | enddo
|
---|
| 65 |
|
---|
| 66 | eysl = esolan(nml)
|
---|
| 67 |
|
---|
[bd2278d] | 68 | ! -------------------------------------------------- f & g for atoms
|
---|
[e40e335] | 69 |
|
---|
| 70 | do i=iatrs1(irsml1(nml)),iatrs2(irsml2(nml))
|
---|
| 71 |
|
---|
| 72 | dx = -gradan(i,1) ! f = - sigma * dA(r)/dr ( calc. in esolan() )
|
---|
| 73 | dy = -gradan(i,2)
|
---|
| 74 | dz = -gradan(i,3)
|
---|
| 75 |
|
---|
| 76 | xfat(i) = dx
|
---|
| 77 | yfat(i) = dy
|
---|
| 78 | zfat(i) = dz
|
---|
| 79 |
|
---|
| 80 | xi = xat(i)
|
---|
| 81 | yi = yat(i)
|
---|
| 82 | zi = zat(i)
|
---|
| 83 |
|
---|
| 84 | xfrat(i) = dy*zi-dz*yi ! g = f x r
|
---|
| 85 | yfrat(i) = dz*xi-dx*zi !
|
---|
| 86 | zfrat(i) = dx*yi-dy*xi !
|
---|
| 87 |
|
---|
| 88 | enddo
|
---|
| 89 |
|
---|
| 90 | i1s=imsml1(nml)+nmsml(nml) ! last mov. set of 'nml' + 1
|
---|
| 91 | i1a=iadml1(nml)+nadml(nml) ! last added var. of 'nml' + 1
|
---|
| 92 |
|
---|
| 93 | do io=ilavr,ifivr,-1 ! ______ loop over vars in desc. order
|
---|
| 94 |
|
---|
| 95 | lnb = .false. ! = true, if situation noted above takes place
|
---|
| 96 |
|
---|
| 97 | iv=iorvr(io) ! index,
|
---|
| 98 | it=ityvr(iv) ! type,
|
---|
| 99 | ia=iatvr(iv) ! primary mov. atom,
|
---|
| 100 | ib=iowat(ia) ! "base" of current var.
|
---|
| 101 |
|
---|
| 102 | xb=xat(ib)
|
---|
| 103 | yb=yat(ib)
|
---|
| 104 | zb=zat(ib)
|
---|
| 105 |
|
---|
| 106 | if (it.eq.3) then ! torsion
|
---|
| 107 |
|
---|
| 108 | ex=xtoat(ib)
|
---|
| 109 | ey=ytoat(ib)
|
---|
| 110 | ez=ztoat(ib)
|
---|
| 111 |
|
---|
| 112 | if (ib.eq.ix2) lnb = .true.
|
---|
| 113 |
|
---|
| 114 | elseif (it.eq.2) then ! b.angle
|
---|
| 115 |
|
---|
| 116 | ex=xbaat(ia)
|
---|
| 117 | ey=ybaat(ia)
|
---|
| 118 | ez=zbaat(ia)
|
---|
| 119 |
|
---|
| 120 | if (ib.eq.ix2) lnb = .true.
|
---|
| 121 |
|
---|
| 122 | elseif (it.eq.1) then ! b.length
|
---|
| 123 |
|
---|
| 124 | ex=xtoat(ia)
|
---|
| 125 | ey=ytoat(ia)
|
---|
| 126 | ez=ztoat(ia)
|
---|
| 127 |
|
---|
| 128 | if (ia.eq.ix2) lnb = .true.
|
---|
| 129 |
|
---|
| 130 | endif
|
---|
| 131 |
|
---|
| 132 | xfiv=0.d0
|
---|
| 133 | yfiv=0.d0
|
---|
| 134 | zfiv=0.d0
|
---|
| 135 | xfriv=0.d0
|
---|
| 136 | yfriv=0.d0
|
---|
| 137 | zfriv=0.d0
|
---|
| 138 |
|
---|
| 139 | if (.not.lnb) then
|
---|
| 140 |
|
---|
| 141 | i2s=i1s-1 ! last m.s &
|
---|
| 142 | i1s=imsvr1(iv) ! 1st m.s for var. index 'iv'
|
---|
| 143 |
|
---|
| 144 | do ims=i1s,i2s ! __ loop over moving sets
|
---|
| 145 |
|
---|
| 146 | i1=latms1(ims) ! 1st &
|
---|
| 147 | i2=latms2(ims) ! last mov. atom in mov. set 'ims'
|
---|
| 148 |
|
---|
| 149 | do i=i1,i2 ! __ loop over atoms i ===================
|
---|
| 150 |
|
---|
| 151 | xfiv = xfiv + xfat(i) ! f
|
---|
| 152 | yfiv = yfiv + yfat(i) !
|
---|
| 153 | zfiv = zfiv + zfat(i) !
|
---|
| 154 |
|
---|
| 155 | xfriv = xfriv + xfrat(i) ! g
|
---|
| 156 | yfriv = yfriv + yfrat(i) !
|
---|
| 157 | zfriv = zfriv + zfrat(i) !
|
---|
| 158 |
|
---|
| 159 | enddo ! ... atoms i
|
---|
| 160 | enddo ! ... m.s.
|
---|
| 161 |
|
---|
| 162 | i2a=i1a-1 ! last &
|
---|
| 163 | i1a=iadvr1(iv) ! 1st 'added' var. for 'iv'
|
---|
| 164 |
|
---|
| 165 | do iad=i1a,i2a ! loop over add. var.
|
---|
| 166 |
|
---|
| 167 | lad=ladvr(iad)
|
---|
| 168 |
|
---|
| 169 | xfiv = xfiv + xfvr(lad)
|
---|
| 170 | yfiv = yfiv + yfvr(lad)
|
---|
| 171 | zfiv = zfiv + zfvr(lad)
|
---|
| 172 | xfriv = xfriv + xfrvr(lad)
|
---|
| 173 | yfriv = yfriv + yfrvr(lad)
|
---|
| 174 | zfriv = zfriv + zfrvr(lad)
|
---|
| 175 |
|
---|
| 176 | enddo
|
---|
| 177 |
|
---|
| 178 | else
|
---|
| 179 |
|
---|
| 180 | do ivw=ivwat1(ia),ivwat2(ia) ! vdW-domains of 'ia'
|
---|
| 181 | do j=lvwat1(ivw),lvwat2(ivw) ! .. their atoms
|
---|
| 182 |
|
---|
| 183 | xfiv = xfiv - xfat(j)
|
---|
| 184 | yfiv = yfiv - yfat(j)
|
---|
| 185 | zfiv = zfiv - zfat(j)
|
---|
| 186 |
|
---|
| 187 | xfriv = xfriv - xfrat(j)
|
---|
| 188 | yfriv = yfriv - yfrat(j)
|
---|
| 189 | zfriv = zfriv - zfrat(j)
|
---|
| 190 |
|
---|
| 191 | enddo
|
---|
| 192 | enddo
|
---|
| 193 |
|
---|
| 194 | do i14=i14at1(ia),i14at2(ia) ! 1-4 partn. of 'ia'
|
---|
| 195 | j=l14at(i14)
|
---|
| 196 |
|
---|
| 197 | xfiv = xfiv - xfat(j)
|
---|
| 198 | yfiv = yfiv - yfat(j)
|
---|
| 199 | zfiv = zfiv - zfat(j)
|
---|
| 200 |
|
---|
| 201 | xfriv = xfriv - xfrat(j)
|
---|
| 202 | yfriv = yfriv - yfrat(j)
|
---|
| 203 | zfriv = zfriv - zfrat(j)
|
---|
| 204 |
|
---|
| 205 | enddo
|
---|
| 206 |
|
---|
| 207 | endif
|
---|
| 208 |
|
---|
| 209 | xfvr(iv) = xfiv
|
---|
| 210 | yfvr(iv) = yfiv
|
---|
| 211 | zfvr(iv) = zfiv
|
---|
| 212 | xfrvr(iv) = xfriv
|
---|
| 213 | yfrvr(iv) = yfriv
|
---|
| 214 | zfrvr(iv) = zfriv
|
---|
| 215 |
|
---|
| 216 | if (it.eq.3.or.it.eq.2) then ! torsion,b.angle
|
---|
| 217 |
|
---|
| 218 | gdeysl(iv)= (ey*zb-ez*yb)*xfiv+(ez*xb-ex*zb)*yfiv+
|
---|
[bd2278d] | 219 | & (ex*yb-ey*xb)*zfiv
|
---|
| 220 | & +ex*xfriv+ey*yfriv+ez*zfriv
|
---|
[e40e335] | 221 |
|
---|
| 222 | elseif (it.eq.1) then ! b.length
|
---|
| 223 |
|
---|
| 224 | gdeysl(iv)= -(ex*xfiv+ey*yfiv+ez*zfiv)
|
---|
| 225 |
|
---|
| 226 | endif
|
---|
| 227 |
|
---|
| 228 | if (tesgrd) call gdtsol(nml,iv)
|
---|
| 229 |
|
---|
| 230 | enddo ! ... variables in desc. order
|
---|
| 231 |
|
---|
| 232 | return
|
---|
| 233 | end
|
---|
[bd2278d] | 234 | ! *****************************
|
---|
[e40e335] | 235 | subroutine gdtsol(nml,iv)
|
---|
| 236 |
|
---|
[bd2278d] | 237 | ! .....................................................................
|
---|
| 238 | ! PURPOSE: calculate partial derivative of solvation energy for molecule
|
---|
| 239 | ! 'nml' vs. variable 'iv' NUMERICALLY and compare with
|
---|
| 240 | ! its value obtained analytically
|
---|
| 241 | !
|
---|
| 242 | ! CALLS: setvar, esolan
|
---|
| 243 | ! .....................................................................
|
---|
[e40e335] | 244 |
|
---|
| 245 | include 'INCL.H'
|
---|
| 246 |
|
---|
| 247 | parameter (del=1.d-6)
|
---|
| 248 |
|
---|
| 249 | dimension vlvrx(mxvr)
|
---|
| 250 |
|
---|
| 251 |
|
---|
[bd2278d] | 252 | ! ____________________________ get & save values of variables
|
---|
[e40e335] | 253 | do i=1,ivrml1(ntlml)+nvrml(ntlml)-1
|
---|
| 254 | it=ityvr(i) ! type
|
---|
| 255 | if (it.eq.3) then ! torsion
|
---|
| 256 | vlvrx(i)=toat(iatvr(i))
|
---|
| 257 | elseif (it.eq.2) then ! b.angle
|
---|
| 258 | vlvrx(i)=baat(iatvr(i))
|
---|
| 259 | elseif (it.eq.1) then ! b.length
|
---|
| 260 | vlvrx(i)=blat(iatvr(i))
|
---|
| 261 | endif
|
---|
| 262 | enddo
|
---|
| 263 |
|
---|
| 264 | ovr=vlvrx(iv)
|
---|
| 265 |
|
---|
| 266 | vlvrx(iv)=ovr+del ! change variable 'iv' by 'del'
|
---|
| 267 | call setvar(nml,vlvrx)
|
---|
| 268 |
|
---|
| 269 | eynw=esolan(nml)
|
---|
| 270 | gda=gdeysl(iv)
|
---|
| 271 | gdn=(eynw-eysl)/del ! numerical derivative
|
---|
| 272 |
|
---|
| 273 | write (*,'(1x,2a,2(e12.6,a))') nmvr(iv),': ',gda,' (',
|
---|
[bd2278d] | 274 | & abs(gda-gdn),')'
|
---|
[e40e335] | 275 |
|
---|
[bd2278d] | 276 | ! _________________________ restore vars
|
---|
[e40e335] | 277 | vlvrx(iv)=ovr
|
---|
| 278 |
|
---|
| 279 | call setvar(nml,vlvrx)
|
---|
| 280 |
|
---|
| 281 | return
|
---|
| 282 | end
|
---|
| 283 |
|
---|