| 1 | ! **************************************************************
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| 2 | !
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| 3 | ! This file contains the subroutines: esolan
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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 | real*8 function esolan(nmol)
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| 13 |
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| 14 | ! -----------------------------------------------------------------
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| 15 | !
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| 16 | ! Calculates the solvation energy of the protein with
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| 17 | ! solavtion parameters model E=\sum\sigma_iA_i.
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| 18 | ! The solvent accessible surface area per atom
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| 19 | ! and its gradients with respect to the Cartesian coordinates of
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| 20 | ! the atoms are calculated using the projection method described in
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| 21 | !
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| 22 | ! J Comp Phys 26, 334-343, 2005
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| 23 | !
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| 24 | ! USAGE: eysl=esolan(nmol)-Returns the value of the solvation energy
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| 25 | !
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| 26 | ! INPUT: nmol - the order number of the protein chain.
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| 27 | ! The atomic coordinates, radii and solvation parameters
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| 28 | ! are taken from the global arrays of SMMP
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| 29 | !
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| 30 | ! OUTPUT: global array gradan(mxat,3) contains the gradients of
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| 31 | ! solvation energy per atom
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| 32 | ! local array as(mxat) contains accessible surface area per atom
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| 33 | !
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| 34 | ! Output file "solvation.dat' conatains detailed data.
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| 35 | !
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| 36 | ! Correctness of this program was last time rechecked with GETAREA
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| 37 | !
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| 38 | ! CALLS: none
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| 39 | !
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| 40 | ! ----------------------------------------------------------------------
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| 41 | ! TODO Test the solvent energy for multiple molecules
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| 42 |
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| 43 | include 'INCL.H'
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| 44 |
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| 45 |
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| 46 | integer nmol, ks0, ks2
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| 47 | Cf2py intent(in) nmol
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| 48 |
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| 49 | parameter (ks0=mxat*(mxat+1))
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| 50 | parameter (ks2=mxat+mxat)
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| 51 | ! Functions
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| 52 | real*8 grnd
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| 53 |
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| 54 | integer neib, neibp, ivrx, iv, ial, i, ij, j, iii, idi,ivr, ifu,
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| 55 | & ita2, ita3, ine, kk, j2, jkk, jjj, jj, jk, k, l, ll,
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| 56 | & nb, numat, nyx
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| 57 | real*8 vertex, ax, pol, as, ayx, ayx1, probe, dd, ddat, dadx, gp,
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| 58 | & dalp,dbet, daalp, dabet, vrx, dv, dx, dy, dz, dt, di,
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| 59 | & dii, ss, dta, dtb, di1, di2, gs, xold, yold, zold,
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| 60 | & energy, sss, a1, a, ab1, a2, aa, ac2, ac1, ab2, am2,
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| 61 | & am, aia, ak, alp, am1, ap1, amibe, amabe, amaal, amial,
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| 62 | & ang, D, ddp, cf, b2, arg2, arg1, ap2, b, b1, b2c2, ca,
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| 63 | & ba, bcd, bc, bet, c1, c, c2, cc, sfcg, caba, cg, cfsg,
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| 64 | & cfcg, daba, ct, cs, d1, d2, dbe, dal, dcotbma, dcbet,
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| 65 | & dcalp, dcbetmalp, dcbetpalp, ddp2, div, dsbetmalp,
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| 66 | & dsalp, dsbet, yy, dsbetpalp, enr, p1, p2, r42, r22,
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| 67 | & r22p, r2, pom, prob, r, r42p, ratom, rr, s, sfsg, sf,
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| 68 | & sg, vv1, t, ufi, tt, uga, uv, vv, vv2, wv, xx, xv, yv,
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| 69 | & zz, zv
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| 70 | dimension neib(0:mxat),neibp(0:mxat),ivrx(ks0)
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| 71 | dimension vertex(ks0,4),ax(ks0,2),
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| 72 | & pol(mxat),as(mxat),ayx(ks0,2),
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| 73 | & ayx1(ks0),probe(ks0),dd(mxat),ddat(mxat,4)
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| 74 | dimension dadx(4,3),gp(4),dalp(4),dbet(4),
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| 75 | & daalp(4),dabet(4),vrx(ks0,4),dv(4),dx(4),dy(4),dz(4),dt(4),
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| 76 | & di(4),dii(4,3),ss(mxat),dta(4),dtb(4),di1(4),di2(4),gs(3)
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| 77 | dimension xold(-1:mxat),yold(-1:mxat),zold(-1:mxat)
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| 78 | integer ta2(0:mxat),ta3(0:mxat),fullarc(0:mxat),al(0:ks2)
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| 79 | real*8 neibor(mxat,4)
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| 80 |
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| 81 | real*8, dimension(:, :, :), allocatable :: grad
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| 82 |
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| 83 | allocate(grad(mxat, mxat, 3))
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| 84 |
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| 85 |
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| 86 | ! open(3,file='solvation.dat')! Output file with solvation data
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| 87 |
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| 88 | energy=0.0d0 ! Total solvation energy
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| 89 | sss=0.0d0 ! Total solvent accessible surface area
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| 90 | if (nmol.eq.0) then
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| 91 | numat=iatrs2(irsml2(ntlml))-iatrs1(irsml1(1))+1 ! Number of atoms
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| 92 | else
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| 93 | numat=iatrs2(irsml2(nmol))-iatrs1(irsml1(nmol))+1 ! Number of atoms
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| 94 | endif
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| 95 |
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| 96 | do i=1,numat
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| 97 | do j=1,3
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| 98 | gradan(i,j)=0.0d0
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| 99 | end do
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| 100 | end do
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| 101 |
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| 102 | do i=1,numat
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| 103 | xold(i)=xat(i)! Redefine the coordinates just for safety
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| 104 | yold(i)=yat(i)!
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| 105 | zold(i)=zat(i)!
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| 106 | pol(i)=rvdw(i)*rvdw(i)!The water radius is already added in 'main'
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| 107 | As(i)=pi4*pol(i)! Initially the whole surface of the atom is accessible.
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| 108 | end do
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| 109 |
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| 110 | do iii=1,numat
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| 111 | do jjj=1,numat
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| 112 | grad(iii,jjj,1)=0.d0
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| 113 | grad(iii,jjj,2)=0.d0
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| 114 | grad(iii,jjj,3)=0.d0
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| 115 | enddo
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| 116 | enddo
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| 117 |
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| 118 | !***************************
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| 119 | ! Start the computations *
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| 120 | !***************************
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| 121 |
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| 122 | do 1 i=1,numat ! Lop over atoms "i"
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| 123 | ! ----------------------------------------------------
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| 124 |
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| 125 | R=rvdw(i)
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| 126 | jj=0
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| 127 | do j=1,numat !Find the neighbours of "i"
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| 128 | if(i.ne.j) then
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| 129 | ddp=(xold(j)-xold(i))**2+(yold(j)-yold(i))**2
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| 130 | & +(zold(j)-zold(i))**2! Distance between atom i and j
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| 131 | if(ddp.lt.1e-10) then
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| 132 | write(*,*)'ERROR in data: centres of two atoms coincide!'
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| 133 | write(*,*)i,j,xold(i),yold(i),zold(i),rvdw(i),
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| 134 | & xold(j),yold(j),zold(j),rvdw(j)
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| 135 | stop 'Centres of atoms coincide!'
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| 136 | endif
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| 137 | ddp=dsqrt(ddp)
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| 138 | if(ddp+R.le.rvdw(j)) then! Atom "i" is enclosed within "j"
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| 139 | As(i)=0.d0 ! no accessible surface
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| 140 | goto 1
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| 141 | endif
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| 142 | if(.not.(ddp.le.R-rvdw(j).or.ddp.ge.R+rvdw(j))) then
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| 143 | jj=jj+1 ! The next neighbour of ith atom
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| 144 | neib(jj)=j ! and its order number
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| 145 | endif
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| 146 | end if
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| 147 | end do!Neighbours
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| 148 |
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| 149 | neib(0)=jj ! The number of neighbors of "i"
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| 150 |
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| 151 | if(neib(0).eq.0) goto 1 !Finish the atom i if it doesn't have neighbors
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| 152 |
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| 153 | !----
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| 154 | R2=R*R ! R square
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| 155 | R22=R2+R2 ! 2 * R square
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| 156 | R42=R22+R22 ! 4 * R square
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| 157 | R22p=R22*pi ! 2 pi R square
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| 158 | R42p=R22p+R22p ! 4 pi R square
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| 159 |
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| 160 | do j=1,neib(0)
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| 161 | k=neib(j)
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| 162 | ddat(k,2)=xold(k)-xold(i)
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| 163 | ddat(k,3)=yold(k)-yold(i)
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| 164 | ddat(k,4)=zold(k)-zold(i)
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| 165 | ddat(k,1)=rvdw(k)
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| 166 | enddo
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| 167 | ddat(i,2)=0d0
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| 168 | ddat(i,3)=0d0
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| 169 | ddat(i,4)=0d0
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| 170 | ddat(i,1)=R
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| 171 | !
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| 172 | ! Verification of the north point of ith sphere
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| 173 | !
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| 174 | jjj=0
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| 175 | !
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| 176 | ! If jjj=0 then - no transformation
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| 177 | ! else the transformation is necessary
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| 178 | !
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| 179 | k=neib(1) ! The order number of the first neighbour
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| 180 | ! ddp - the square minimal distance of NP from the neighboring surfaces
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| 181 | ddp=dabs((ddat(k,2))**2+(ddat(k,3))**2+
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| 182 | & (R-ddat(k,4))**2-pol(k))
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| 183 |
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| 184 | do j=2,neib(0)
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| 185 | k=neib(j)
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| 186 | ddp2=dabs((ddat(k,2))**2+(ddat(k,3))**2+
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| 187 | & (R-ddat(k,4))**2-pol(k))
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| 188 | if(ddp2.lt.ddp) ddp=ddp2
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| 189 | enddo
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| 190 | !
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| 191 | ! Check whether the NP of ith sphere is too close to the intersection line
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| 192 | !
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| 193 | do while (ddp.lt.1.d-6)
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| 194 | jjj=jjj+1
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| 195 | !
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| 196 | ! generate grndom numbers
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| 197 | !
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| 198 | uga=grnd() ! Random \gamma angle
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| 199 | ufi=grnd() ! Random \pi angle
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| 200 | uga=pi*uga/2
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| 201 | ufi=pi*ufi/2
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| 202 | cf=dcos(ufi)
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| 203 | sf=dsin(ufi)
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| 204 | cg=dcos(uga)
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| 205 | sg=dsin(uga)
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| 206 | cfsg=cf*sg
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| 207 | cfcg=cf*cg
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| 208 | xx=R*cfsg
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| 209 | yy=R*sf
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| 210 | zz=R*cfcg
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| 211 | k=neib(1)
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| 212 | ddp=dabs((xx-ddat(k,2))**2+(yy-ddat(k,3))**2+
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| 213 | & (zz-ddat(k,4))**2-pol(k))
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| 214 | do j=2,neib(0)
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| 215 | k=neib(j)
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| 216 | ddp2=dabs((xx-ddat(k,2))**2+(yy-ddat(k,3))**2+
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| 217 | & (zz-ddat(k,4))**2-pol(k))
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| 218 | if(ddp2.lt.ddp) ddp=ddp2
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| 219 | end do
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| 220 | end do
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| 221 | !
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| 222 |
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| 223 | if(jjj.ne.0) then ! Rotation is necessary
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| 224 | sfsg=sf*sg
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| 225 | sfcg=sf*cg
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| 226 | do j=1,neib(0)
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| 227 | k=neib(j)
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| 228 | xx=ddat(k,2)
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| 229 | yy=ddat(k,3)
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| 230 | zz=ddat(k,4)
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| 231 | ddat(k,2)=xx*cg-zz*sg ! (x) Coordinates
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| 232 | ddat(k,3)=-xx*sfsg+yy*cf-zz*sfcg ! (y) after
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| 233 | ddat(k,4)=xx*cfsg+yy*sf+zz*cfcg ! (z) rotation
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| 234 | enddo
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| 235 | endif
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| 236 |
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| 237 | ! iiiiiiiiiii
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| 238 |
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| 239 | pom=8.d0*pol(i)
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| 240 |
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| 241 | ! In this loop the parameters a,b,c,d for the equation
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| 242 | ! a*(t^2+s^2)+b*t+c*s+d=0 are calculated (see the reference article)
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| 243 | do jj=1,neib(0)
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| 244 | j=neib(jj)
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| 245 | neibor(j,1)=(ddat(j,2))**2+(ddat(j,3))**2+
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| 246 | & (ddat(j,4)-R)**2-pol(j) ! a
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| 247 | neibor(j,2)=-pom*ddat(j,2) ! b
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| 248 | neibor(j,3)=-pom*ddat(j,3) ! c
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| 249 | neibor(j,4)=4d0*pol(i)*((ddat(j,2))**2+
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| 250 | & (ddat(j,3))**2+(R+ddat(j,4))**2-pol(j)) ! d
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| 251 | enddo
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| 252 |
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| 253 | ! end of the 1st cleaning
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| 254 |
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| 255 | iv=0
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| 256 |
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| 257 | nb=neib(0)
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| 258 | k=neib(0)
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| 259 | do while(k.gt.1) ! B
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| 260 | k=k-1
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| 261 | ! Analyse mutual disposition of every pair of neighbours
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| 262 | do 13 L=neib(0),k+1,-1 ! A
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| 263 |
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| 264 | if(neibor(neib(k),1).gt.0d0.and.neibor(neib(L),1).gt.0d0) then ! 03 a01
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| 265 |
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| 266 | b1=neibor(neib(k),2)/neibor(neib(k),1)
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| 267 | c1=neibor(neib(k),3)/neibor(neib(k),1)
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| 268 | d1=neibor(neib(k),4)/neibor(neib(k),1)
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| 269 | b2=neibor(neib(L),2)/neibor(neib(L),1)
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| 270 | c2=neibor(neib(L),3)/neibor(neib(L),1)
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| 271 | d2=neibor(neib(L),4)/neibor(neib(L),1)
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| 272 | D=4d0*((b1-b2)*(b2*d1-b1*d2)+(c1-c2)*(c2*d1-c1*d2)-
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| 273 | & (d1-d2)**2)+(b1*c2-b2*c1)**2
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| 274 | ! if D<0 then the circles neib(k) and neib(L) don't intersect
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| 275 | if(D.le.0d0.and.dsqrt((b1-b2)**2+(c1-c2)**2).le. ! a01 01
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| 276 | & dsqrt(b2*b2+c2*c2-4d0*d2)-dsqrt(b1*b1+c1*c1-4d0*d1)) then ! 04
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| 277 | ! Circle neib(L) encloses circle neib(k) and the later is discarded
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| 278 | neib(0)=neib(0)-1
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| 279 | do j=k,neib(0)
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| 280 | neib(j)=neib(j+1)
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| 281 | enddo
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| 282 | goto 12
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| 283 | elseif(D.le.0d0.and.dsqrt((b1-b2)**2+(c1-c2)**2).le. ! a01 02
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| 284 | & -dsqrt(b2*b2+c2*c2-4d0*d2)+dsqrt(b1*b1+c1*c1-4d0*d1)) then
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| 285 | ! The circle neib(k) encloses circle neib(L) and the later is discarded
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| 286 | neib(0)=neib(0)-1
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| 287 | do j=L,neib(0)
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| 288 | neib(j)=neib(j+1)
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| 289 | enddo
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| 290 | elseif(D.gt.0d0) then ! a01 03
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| 291 | ! The circles nieb(L) and neib(k) have two intersection points (IP)
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| 292 | am=2d0*((b1-b2)**2+(c1-c2)**2)
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| 293 | t=-2d0*(b1-b2)*(d1-d2)-(b2*c1-b1*c2)*(c1-c2)
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| 294 | s=-2d0*(c1-c2)*(d1-d2)+(b2*c1-b1*c2)*(b1-b2)
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| 295 | iv=iv+1
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| 296 | pom=dsqrt(D)
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| 297 | p1=(c1-c2)*pom
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| 298 | p2=(b1-b2)*pom
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| 299 | vertex(iv,1)=(t+p1)/am ! t coordinate of the first IP
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| 300 | vertex(iv,2)=(s-p2)/am ! s coordinate of the first IP
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| 301 | vertex(iv,3)=neib(k) ! the order number of the first circle
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| 302 | vertex(iv,4)=neib(L) ! the order number of the second circle
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| 303 | iv=iv+1
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| 304 | vertex(iv,1)=(t-p1)/am ! t coordinate of the second IP
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| 305 | vertex(iv,2)=(s+p2)/am ! s coordinate of the second IP
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| 306 | vertex(iv,3)=neib(k) ! the order number of the first circle
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| 307 | vertex(iv,4)=neib(L) ! the order number of the second circle
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| 308 | endif ! 04
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| 309 |
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| 310 | elseif(neibor(neib(k),1).gt.0d0.and. ! a03
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| 311 | & neibor(neib(L),1).lt.0d0) then
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| 312 | b1=neibor(neib(k),2)/neibor(neib(k),1)
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| 313 | c1=neibor(neib(k),3)/neibor(neib(k),1)
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| 314 | d1=neibor(neib(k),4)/neibor(neib(k),1)
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| 315 | b2=neibor(neib(L),2)/neibor(neib(L),1)
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| 316 | c2=neibor(neib(L),3)/neibor(neib(L),1)
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| 317 | d2=neibor(neib(L),4)/neibor(neib(L),1)
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| 318 | D=4d0*((b1-b2)*(b2*d1-b1*d2)+(c1-c2)*(c2*d1-c1*d2)-
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| 319 | & (d1-d2)**2)+(b1*c2-b2*c1)**2
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| 320 | ! if D<0 then neib(k) and neib(L) don't intersect
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| 321 | if(D.le.0d0.and.dsqrt((b1-b2)**2+(c1-c2)**2).le. ! a03 01
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| 322 | & -dsqrt(b2*b2+c2*c2-4d0*d2)+dsqrt(b1*b1+c1*c1-4d0*d1)) then ! 06
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| 323 | ! Neighbours neib(k) and neib(L) cover fully the atom "i" and as(i)=0
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| 324 | As(i)=0.d0
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| 325 | goto 11
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| 326 | elseif(D.le.0d0.and.dsqrt((b1-b2)**2+(c1-c2)**2).ge. ! a03 02
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| 327 | & dsqrt(b2*b2+c2*c2-4d0*d2)+dsqrt(b1*b1+c1*c1-4d0*d1)) then
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| 328 | ! Don't exclude neib(k)
|
|---|
| 329 | neib(0)=neib(0)-1
|
|---|
| 330 | do j=k,neib(0)
|
|---|
| 331 | neib(j)=neib(j+1)
|
|---|
| 332 | enddo
|
|---|
| 333 | goto 12
|
|---|
| 334 | elseif(D.gt.0.d0) then ! a03 03
|
|---|
| 335 | ! Circles neib(L) and neib(k) have two intersection points.
|
|---|
| 336 | am=2d0*((b1-b2)**2+(c1-c2)**2)
|
|---|
| 337 | t=-2d0*(b1-b2)*(d1-d2)-(b2*c1-b1*c2)*(c1-c2)
|
|---|
| 338 | s=-2d0*(c1-c2)*(d1-d2)+(b2*c1-b1*c2)*(b1-b2)
|
|---|
| 339 | iv=iv+1
|
|---|
| 340 | pom=dsqrt(D)
|
|---|
| 341 | p1=(c1-c2)*pom
|
|---|
| 342 | p2=(b1-b2)*pom
|
|---|
| 343 | vertex(iv,1)=(t+p1)/am ! t coordinate of the first IP
|
|---|
| 344 | vertex(iv,2)=(s-p2)/am ! s coordinate of the first IP
|
|---|
| 345 | vertex(iv,3)=neib(k) ! order number of the first circle
|
|---|
| 346 | vertex(iv,4)=neib(L) ! order number of the second circle
|
|---|
| 347 | iv=iv+1
|
|---|
| 348 | vertex(iv,1)=(t-p1)/am ! t coordinate of the second IP
|
|---|
| 349 | vertex(iv,2)=(s+p2)/am ! s coordinate of the second IP
|
|---|
| 350 | vertex(iv,3)=neib(k) ! order number of the first circle
|
|---|
| 351 | vertex(iv,4)=neib(L) ! order number of the second circle
|
|---|
| 352 | endif ! 06
|
|---|
| 353 |
|
|---|
| 354 | elseif(neibor(neib(k),1).lt.0d0.and.neibor(neib(L),1).gt.0d0)! a07
|
|---|
| 355 | & then
|
|---|
| 356 | b1=neibor(neib(k),2)/neibor(neib(k),1)
|
|---|
| 357 | c1=neibor(neib(k),3)/neibor(neib(k),1)
|
|---|
| 358 | d1=neibor(neib(k),4)/neibor(neib(k),1)
|
|---|
| 359 | b2=neibor(neib(L),2)/neibor(neib(L),1)
|
|---|
| 360 | c2=neibor(neib(L),3)/neibor(neib(L),1)
|
|---|
| 361 | d2=neibor(neib(L),4)/neibor(neib(L),1)
|
|---|
| 362 | D=4d0*((b1-b2)*(b2*d1-b1*d2)+(c1-c2)*(c2*d1-c1*d2)-
|
|---|
| 363 | & (d1-d2)**2)+(b1*c2-b2*c1)**2
|
|---|
| 364 | ! If D<0 then the circles neib(k) and neib(L) don't intersect
|
|---|
| 365 | if(D.le.0d0.and.dsqrt((b1-b2)**2+(c1-c2)**2).le. ! a07 01
|
|---|
| 366 | & dsqrt(b2*b2+c2*c2-4d0*d2)-dsqrt(b1*b1+c1*c1-4d0*d1)) then ! 10
|
|---|
| 367 | ! atom "i" is covered fully by neib(k) and neib(L) and as(i)=0.
|
|---|
| 368 | As(i)=0.d0
|
|---|
| 369 | goto 12
|
|---|
| 370 | elseif(D.le.0d0.and.dsqrt((b1-b2)**2+(c1-c2)**2).ge. ! a07 02
|
|---|
| 371 | & dsqrt(b2*b2+c2*c2-4d0*d2)+dsqrt(b1*b1+c1*c1-4d0*d1)) then
|
|---|
| 372 | ! discard the circle neib(L)
|
|---|
| 373 | neib(0)=neib(0)-1
|
|---|
| 374 | do j=L,neib(0)
|
|---|
| 375 | neib(j)=neib(j+1)
|
|---|
| 376 | enddo
|
|---|
| 377 | elseif(D.gt.0d0) then ! a07 03
|
|---|
| 378 | ! There are two IP's between neib(k) and neib(L).
|
|---|
| 379 | am=2d0*((b1-b2)**2+(c1-c2)**2)
|
|---|
| 380 | t=-2d0*(b1-b2)*(d1-d2)-(b2*c1-b1*c2)*(c1-c2)
|
|---|
| 381 | s=-2d0*(c1-c2)*(d1-d2)+(b2*c1-b1*c2)*(b1-b2)
|
|---|
| 382 | iv=iv+1
|
|---|
| 383 | pom=dsqrt(D)
|
|---|
| 384 | p1=(c1-c2)*pom
|
|---|
| 385 | p2=(b1-b2)*pom
|
|---|
| 386 | !-- Assign t and s coordinates and the order number of circles
|
|---|
| 387 | vertex(iv,1)=(t+p1)/am
|
|---|
| 388 | vertex(iv,2)=(s-p2)/am
|
|---|
| 389 | vertex(iv,3)=neib(k)
|
|---|
| 390 | vertex(iv,4)=neib(L)
|
|---|
| 391 | iv=iv+1
|
|---|
| 392 | vertex(iv,1)=(t-p1)/am
|
|---|
| 393 | vertex(iv,2)=(s+p2)/am
|
|---|
| 394 | vertex(iv,3)=neib(k)
|
|---|
| 395 | vertex(iv,4)=neib(L)
|
|---|
| 396 | !--
|
|---|
| 397 | endif ! 10
|
|---|
| 398 |
|
|---|
| 399 | elseif(neibor(neib(k),1).lt.0d0.and.neibor(neib(L),1).lt.0d0) ! a09
|
|---|
| 400 | & then
|
|---|
| 401 | b1=neibor(neib(k),2)/neibor(neib(k),1)
|
|---|
| 402 | c1=neibor(neib(k),3)/neibor(neib(k),1)
|
|---|
| 403 | d1=neibor(neib(k),4)/neibor(neib(k),1)
|
|---|
| 404 | b2=neibor(neib(L),2)/neibor(neib(L),1)
|
|---|
| 405 | c2=neibor(neib(L),3)/neibor(neib(L),1)
|
|---|
| 406 | d2=neibor(neib(L),4)/neibor(neib(L),1)
|
|---|
| 407 | D=4d0*((b1-b2)*(b2*d1-b1*d2)+(c1-c2)*(c2*d1-c1*d2)-
|
|---|
| 408 | & (d1-d2)**2)+(b1*c2-b2*c1)**2
|
|---|
| 409 | ! D<0 - no intersection poit between neib(k) and neib(L)
|
|---|
| 410 | if(D.le.0d0.and.dsqrt((b1-b2)**2+(c1-c2)**2).le.
|
|---|
| 411 | & dsqrt(b2*b2+c2*c2-4d0*d2)-dsqrt(b1*b1+c1*c1-4d0*d1)) then!12 ! a09 01
|
|---|
| 412 | ! omit the circle neib(L)
|
|---|
| 413 | neib(0)=neib(0)-1
|
|---|
| 414 | do j=L,neib(0)
|
|---|
| 415 | neib(j)=neib(j+1)
|
|---|
| 416 | enddo
|
|---|
| 417 | elseif(D.le.0d0.and.dsqrt((b1-b2)**2+(c1-c2)**2).le. ! a09 02
|
|---|
| 418 | & -dsqrt(b2*b2+c2*c2-4d0*d2)+dsqrt(b1*b1+c1*c1-4d0*d1)) then
|
|---|
| 419 | ! Omit the circle neib(k)
|
|---|
| 420 | neib(0)=neib(0)-1
|
|---|
| 421 | do j=k,neib(0)
|
|---|
| 422 | neib(j)=neib(j+1)
|
|---|
| 423 | enddo
|
|---|
| 424 | goto 12
|
|---|
| 425 | elseif(D.le.0.d0) then ! a09 03
|
|---|
| 426 | ! The whole surface of atom "i" is covered fully, and as(i)=0.
|
|---|
| 427 | As(i)=0.d0
|
|---|
| 428 | goto 11
|
|---|
| 429 | else ! a09 04
|
|---|
| 430 | ! Two intersection points
|
|---|
| 431 | am=2.d0*((b1-b2)**2+(c1-c2)**2)
|
|---|
| 432 | t=-2.d0*(b1-b2)*(d1-d2)-(b2*c1-b1*c2)*(c1-c2)
|
|---|
| 433 | s=-2.d0*(c1-c2)*(d1-d2)+(b2*c1-b1*c2)*(b1-b2)
|
|---|
| 434 | iv=iv+1
|
|---|
| 435 | pom=dsqrt(D)
|
|---|
| 436 | p1=(c1-c2)*pom
|
|---|
| 437 | p2=(b1-b2)*pom
|
|---|
| 438 | ! Assign the t and s coordinates and order numbers of the circles
|
|---|
| 439 | vertex(iv,1)=(t+p1)/am
|
|---|
| 440 | vertex(iv,2)=(s-p2)/am
|
|---|
| 441 | vertex(iv,3)=neib(k)
|
|---|
| 442 | vertex(iv,4)=neib(L)
|
|---|
| 443 | iv=iv+1
|
|---|
| 444 | vertex(iv,1)=(t-p1)/am
|
|---|
| 445 | vertex(iv,2)=(s+p2)/am
|
|---|
| 446 | vertex(iv,3)=neib(k)
|
|---|
| 447 | vertex(iv,4)=neib(L)
|
|---|
| 448 | endif ! 12
|
|---|
| 449 |
|
|---|
| 450 | endif ! 03
|
|---|
| 451 | 13 continue
|
|---|
| 452 | 12 continue ! A
|
|---|
| 453 | enddo ! B
|
|---|
| 454 |
|
|---|
| 455 | ita2=0
|
|---|
| 456 | ita3=0
|
|---|
| 457 | do j=1,neib(0)
|
|---|
| 458 | if(neibor(neib(j),1).eq.0.d0) then
|
|---|
| 459 | ! Collect the lines (after rotation it is empty).
|
|---|
| 460 | ita2=ita2+1
|
|---|
| 461 | ta2(ita2)=j
|
|---|
| 462 | endif
|
|---|
| 463 | if(neibor(neib(j),1).lt.0.d0) then
|
|---|
| 464 | ! Collect the neighbours with inner part
|
|---|
| 465 | ita3=ita3+1
|
|---|
| 466 | ta3(ita3)=j
|
|---|
| 467 | endif
|
|---|
| 468 | enddo
|
|---|
| 469 |
|
|---|
| 470 | !*** Consider to remove this part.
|
|---|
| 471 | if(ita2.gt.0.and.ita3.lt.1) then
|
|---|
| 472 | As(i)=R22p
|
|---|
| 473 | if(ita2.gt.1) then
|
|---|
| 474 | amial=pi
|
|---|
| 475 | amaal=-pi
|
|---|
| 476 | amibe=pi
|
|---|
| 477 | amabe=-pi
|
|---|
| 478 | do j=1,ita2
|
|---|
| 479 | jj=ta2(j)
|
|---|
| 480 | p1=neibor(neib(jj),3)
|
|---|
| 481 | p2=neibor(neib(jj),2)
|
|---|
| 482 | alp=datan2(p1,p2)
|
|---|
| 483 | bet=alp
|
|---|
| 484 | if(alp.le.0d0) bet=bet+pi2
|
|---|
| 485 | if(amial.gt.alp) amial=alp
|
|---|
| 486 | if(amaal.lt.alp) amaal=alp
|
|---|
| 487 | if(amibe.gt.bet) amibe=bet
|
|---|
| 488 | if(amabe.lt.bet) amabe=bet
|
|---|
| 489 | enddo
|
|---|
| 490 | dal=amaal-amial
|
|---|
| 491 | dbe=amabe-amibe
|
|---|
| 492 | if(dal.lt.pi) then
|
|---|
| 493 | As(i)=R22*(pi-dal)
|
|---|
| 494 | elseif(dbe.lt.pi) then
|
|---|
| 495 | As(i)=R22*(pi-dbe)
|
|---|
| 496 | else
|
|---|
| 497 | As(i)=0d0
|
|---|
| 498 | endif
|
|---|
| 499 | endif
|
|---|
| 500 | elseif((nb.gt.0.and.neib(0).lt.1).or.ita3.gt.0) then
|
|---|
| 501 | As(i)=0d0
|
|---|
| 502 | endif
|
|---|
| 503 | !****** End of could-be-removed part
|
|---|
| 504 |
|
|---|
| 505 | neibp(0)=neib(0)
|
|---|
| 506 | ifu=0 ! Full arcs (without intersection points).
|
|---|
| 507 | ine=0 ! Circles with intersection points.
|
|---|
| 508 | do j=1,neib(0)
|
|---|
| 509 | neibp(j)=neib(j)
|
|---|
| 510 | enddo
|
|---|
| 511 | do j=1,neib(0)
|
|---|
| 512 | ! "iv" is the number of intersection point.
|
|---|
| 513 | do k=1,iv
|
|---|
| 514 | if(neibp(j).eq.vertex(k,3).or.neibp(j).eq.vertex(k,4)) goto 30
|
|---|
| 515 | enddo
|
|---|
| 516 | ifu=ifu+1
|
|---|
| 517 | ! Arrays with the ordering numbers of full arcs.
|
|---|
| 518 | fullarc(ifu)=neibp(j)
|
|---|
| 519 | al(ifu)=neibp(j)
|
|---|
| 520 | goto 31
|
|---|
| 521 | 30 continue
|
|---|
| 522 | ine=ine+1
|
|---|
| 523 | neib(ine)=neibp(j) !Array containing the intersection points.
|
|---|
| 524 | 31 continue
|
|---|
| 525 |
|
|---|
| 526 | enddo
|
|---|
| 527 | neib(0)=ine ! Number of IP.
|
|---|
| 528 | fullarc(0)=ifu ! Number of full arcs.
|
|---|
| 529 | al(0)=ifu
|
|---|
| 530 |
|
|---|
| 531 | ! Loop over full arcs.
|
|---|
| 532 | do k=1,ifu
|
|---|
| 533 | a=neibor(fullarc(k),1)
|
|---|
| 534 | if(a.lt.0.d0) then
|
|---|
| 535 | aia=-1.d0
|
|---|
| 536 | else
|
|---|
| 537 | aia=1.d0
|
|---|
| 538 | endif
|
|---|
| 539 | b=neibor(fullarc(k),2)
|
|---|
| 540 | c=neibor(fullarc(k),3)
|
|---|
| 541 | d=neibor(fullarc(k),4)
|
|---|
| 542 | if(a.ne.0d0) then !True if rotation has taken place.
|
|---|
| 543 | ! Remove the part of the atomic surface covered cut by this full arc
|
|---|
| 544 | As(i)=As(i)-aia*R22p*(1d0+(-d/a-R42)*dabs(a)/dsqrt((R42*a-
|
|---|
| 545 | & d)**2+R42*(b*b+c*c)))
|
|---|
| 546 | dadx(1,1)=2d0*ddat(fullarc(k),2)
|
|---|
| 547 | dadx(1,2)=2d0*ddat(fullarc(k),3)
|
|---|
| 548 | dadx(1,3)=2d0*(ddat(fullarc(k),4)-R)
|
|---|
| 549 | dadx(2,1)=-8d0*pol(i)
|
|---|
| 550 | dadx(2,2)=0d0
|
|---|
| 551 | dadx(2,3)=0d0
|
|---|
| 552 | dadx(3,1)=0d0
|
|---|
| 553 | dadx(3,2)=dadx(2,1)
|
|---|
| 554 | dadx(3,3)=0d0
|
|---|
| 555 | dadx(4,1)=8d0*pol(i)*ddat(fullarc(k),2)
|
|---|
| 556 | dadx(4,2)=8d0*pol(i)*ddat(fullarc(k),3)
|
|---|
| 557 | dadx(4,3)=8d0*pol(i)*(ddat(fullarc(k),4)+R)
|
|---|
| 558 | div=R22*R42p/((R42*a-d)**2+R42*(b*b+c*c))**(1.5)
|
|---|
| 559 | gp(1)=(R42*(b*b+c*c-2d0*a*d)+2d0*d*d)*div
|
|---|
| 560 | gp(2)=-b*(d+R42*a)*div
|
|---|
| 561 | gp(3)=-c*(d+R42*a)*div
|
|---|
| 562 | gp(4)=(b*b+c*c-2d0*a*d+(R42+R42)*a*a)*div
|
|---|
| 563 | grad(i,fullarc(k),1)=gp(1)*dadx(1,1)+gp(2)*dadx(2,1)+
|
|---|
| 564 | & gp(3)*dadx(3,1)+gp(4)*dadx(4,1)
|
|---|
| 565 | grad(i,fullarc(k),2)=gp(1)*dadx(1,2)+gp(2)*dadx(2,2)+
|
|---|
| 566 | & gp(3)*dadx(3,2)+gp(4)*dadx(4,2)
|
|---|
| 567 | grad(i,fullarc(k),3)=gp(1)*dadx(1,3)+gp(2)*dadx(2,3)+
|
|---|
| 568 | & gp(3)*dadx(3,3)+gp(4)*dadx(4,3)
|
|---|
| 569 |
|
|---|
| 570 | else
|
|---|
| 571 | As(i)=As(i)+R22p*d/dsqrt(R42*(b*b+c*c)+d*d)
|
|---|
| 572 | endif
|
|---|
| 573 | enddo
|
|---|
| 574 |
|
|---|
| 575 | ! Loop over the circles with intersection points.
|
|---|
| 576 | do k=1,ine
|
|---|
| 577 | jk=neib(k) ! The order number of kth neighbour.
|
|---|
| 578 | a=neibor(jk,1) ! a>0 - outer part, a<0-inner part
|
|---|
| 579 | ak=a*a
|
|---|
| 580 | daba=dabs(a)
|
|---|
| 581 | if(a.lt.0d0) then
|
|---|
| 582 | aia=-1d0
|
|---|
| 583 | else
|
|---|
| 584 | aia=1d0
|
|---|
| 585 | endif
|
|---|
| 586 | b=neibor(jk,2)
|
|---|
| 587 | c=neibor(jk,3)
|
|---|
| 588 | d=neibor(jk,4)
|
|---|
| 589 | b2c2=b*b+c*c
|
|---|
| 590 | vv=dsqrt((R42*a-d)**2+R42*b2c2)
|
|---|
| 591 | vv1=1d0/vv
|
|---|
| 592 | vv2=vv1*vv1
|
|---|
| 593 | wv=dsqrt(b2c2-4d0*a*d)
|
|---|
| 594 | nyx=0 ! The number of IP's which lie on this circle.
|
|---|
| 595 | ivr=0
|
|---|
| 596 | do j=1,iv
|
|---|
| 597 | if(vertex(j,3).eq.jk) then
|
|---|
| 598 | nyx=nyx+1
|
|---|
| 599 | ayx(nyx,1)=vertex(j,1) ! t coordinate of IP
|
|---|
| 600 | ayx(nyx,2)=vertex(j,2) ! s coordinate
|
|---|
| 601 | ivr=ivr+1
|
|---|
| 602 | ivrx(ivr)=j
|
|---|
| 603 | endif
|
|---|
| 604 | if(vertex(j,4).eq.jk) then
|
|---|
| 605 | nyx=nyx+1
|
|---|
| 606 | ayx(nyx,1)=vertex(j,1) ! t coordinate
|
|---|
| 607 | ayx(nyx,2)=vertex(j,2) ! s coordinate
|
|---|
| 608 | aa=vertex(j,3)
|
|---|
| 609 | vertex(j,3)=vertex(j,4)! make the fixed ordering number as the third
|
|---|
| 610 | vertex(j,4)=aa ! component in vertex if it was the 4th.
|
|---|
| 611 | ivr=ivr+1
|
|---|
| 612 | ivrx(ivr)=j
|
|---|
| 613 | endif
|
|---|
| 614 | enddo
|
|---|
| 615 |
|
|---|
| 616 | ial=ifu
|
|---|
| 617 | do j=1,ine
|
|---|
| 618 | if(neib(j).ne.jk) then
|
|---|
| 619 | ial=ial+1
|
|---|
| 620 | al(ial)=neib(j) ! Add other neighbours with IP's to this array
|
|---|
| 621 | endif
|
|---|
| 622 | enddo
|
|---|
| 623 | al(0)=ial ! The number of all "active" circles.
|
|---|
| 624 |
|
|---|
| 625 | if(a.ne.0.d0) then ! True after rotation
|
|---|
| 626 | aa=0.5d0/a
|
|---|
| 627 | ba=b*aa
|
|---|
| 628 | ca=c*aa
|
|---|
| 629 | bcd=b2c2-2d0*a*d
|
|---|
| 630 | xv=(d+R42*a)*vv1
|
|---|
| 631 | yv=(bcd+2d0*R42*ak)/daba*vv1
|
|---|
| 632 | zv=wv/a*vv1
|
|---|
| 633 | ! Move the (t,s) origo into the centre of this circle.
|
|---|
| 634 | ! Modify t and s coordinates of IP.
|
|---|
| 635 | do j=1,nyx
|
|---|
| 636 | ayx(j,1)=ayx(j,1)+ba ! t
|
|---|
| 637 | ayx(j,2)=ayx(j,2)+ca ! s
|
|---|
| 638 | enddo
|
|---|
| 639 |
|
|---|
| 640 | ct=-ba
|
|---|
| 641 | cs=-ca
|
|---|
| 642 | rr=0.5d0*wv/daba
|
|---|
| 643 | ! Calculate the polar angle of IP.
|
|---|
| 644 | do j=1,nyx
|
|---|
| 645 | ayx1(j)=datan2(ayx(j,2),ayx(j,1))
|
|---|
| 646 | enddo
|
|---|
| 647 | ! Sort the angles in ascending order.
|
|---|
| 648 | do j=1,nyx-1
|
|---|
| 649 | a1=ayx1(j)
|
|---|
| 650 | jj=j
|
|---|
| 651 | do ij=j+1,nyx
|
|---|
| 652 | if(a1.gt.ayx1(ij)) then
|
|---|
| 653 | a1=ayx1(ij)
|
|---|
| 654 | jj=ij
|
|---|
| 655 | endif
|
|---|
| 656 | enddo
|
|---|
| 657 | if(jj.ne.j) then
|
|---|
| 658 | a1=ayx1(jj)
|
|---|
| 659 | ayx1(jj)=ayx1(j)
|
|---|
| 660 | ayx1(j)=a1
|
|---|
| 661 | ivr=ivrx(jj)
|
|---|
| 662 | ivrx(jj)=ivrx(j)
|
|---|
| 663 | ivrx(j)=ivr
|
|---|
| 664 | endif
|
|---|
| 665 | enddo
|
|---|
| 666 |
|
|---|
| 667 | ayx1(nyx+1)=ayx1(1)+pi2
|
|---|
| 668 |
|
|---|
| 669 | do j=1,nyx
|
|---|
| 670 | do jkk=1,4
|
|---|
| 671 | vrx(j,jkk)=vertex(ivrx(j),jkk) ! vrx-helping array
|
|---|
| 672 | enddo
|
|---|
| 673 | enddo
|
|---|
| 674 |
|
|---|
| 675 | do jkk=1,4
|
|---|
| 676 | vrx(nyx+1,jkk)=vrx(1,jkk)
|
|---|
| 677 | enddo
|
|---|
| 678 |
|
|---|
| 679 | do j=1,nyx
|
|---|
| 680 |
|
|---|
| 681 | !
|
|---|
| 682 | ! Escape 'bad' intersections.
|
|---|
| 683 | if(dabs(ayx1(j+1)-ayx1(j)).lt.1d-8) goto 40
|
|---|
| 684 |
|
|---|
| 685 | prob=(ayx1(j)+ayx1(j+1))/2.d0
|
|---|
| 686 | ap1=ct+rr*dcos(prob) ! The middle point of the arc.
|
|---|
| 687 | ap2=cs+rr*dsin(prob)
|
|---|
| 688 | ! Verify if the middle point belongs to a covered part.
|
|---|
| 689 | ! If yes then omit.
|
|---|
| 690 | do ij=1,ial
|
|---|
| 691 | if(neibor(al(ij),1)*(ap1*ap1+ap2*ap2)+neibor(al(ij),2)*ap1+
|
|---|
| 692 | & neibor(al(ij),3)*ap2+neibor(al(ij),4).lt.0d0) goto 40
|
|---|
| 693 | enddo
|
|---|
| 694 | alp=ayx1(j)
|
|---|
| 695 | bet=ayx1(j+1)
|
|---|
| 696 | dsalp=dsin(alp)
|
|---|
| 697 | dcalp=dcos(alp)
|
|---|
| 698 | dsbet=dsin(bet)
|
|---|
| 699 | dcbet=dcos(bet)
|
|---|
| 700 | dcbetmalp=dcos(5d-1*(bet-alp))
|
|---|
| 701 | dcbetpalp=dcos(5d-1*(bet+alp))
|
|---|
| 702 | dsbetmalp=dsin(5d-1*(bet-alp))
|
|---|
| 703 | dsbetpalp=dsin(5d-1*(bet+alp))
|
|---|
| 704 | dcotbma=1.d0/dtan(5d-1*(bet-alp))
|
|---|
| 705 | uv=daba*(bcd+2d0*R42*ak)*dcbetmalp
|
|---|
| 706 | & -a*dsqrt(b2c2-4d0*a*d)*(b*dcbetpalp+c*dsbetpalp)
|
|---|
| 707 | As(i)=As(i)+R2*(aia*(alp-bet)+(d+R42*a)*vv1*(pi-2d0*
|
|---|
| 708 | & datan(uv/(2d0*ak*vv*dsbetmalp))))
|
|---|
| 709 | kk=vrx(j,4)
|
|---|
| 710 | LL=vrx(j+1,4)
|
|---|
| 711 | tt=yv*dcotbma-zv*(b*dcbetpalp+c*dsbetpalp)/dsbetmalp
|
|---|
| 712 | a1=neibor(kk,1)
|
|---|
| 713 | b1=neibor(kk,2)
|
|---|
| 714 | c1=neibor(kk,3)
|
|---|
| 715 | d1=neibor(kk,4)
|
|---|
| 716 | a2=neibor(LL,1)
|
|---|
| 717 | b2=neibor(LL,2)
|
|---|
| 718 | c2=neibor(LL,3)
|
|---|
| 719 | d2=neibor(LL,4)
|
|---|
| 720 | ab1=a*b1-b*a1
|
|---|
| 721 | ac1=a*c1-c*a1
|
|---|
| 722 | ab2=a*b2-b*a2
|
|---|
| 723 | ac2=a*c2-c*a2
|
|---|
| 724 | am1=wv*aia*a1*(ab1*dsalp-ac1*dcalp)
|
|---|
| 725 | am2=wv*aia*a2*(ab2*dsbet-ac2*dcbet)
|
|---|
| 726 | dalp(1)=(b1*ab1+c1*ac1-2d0*d*a1*a1-a*
|
|---|
| 727 | & (b1*b1+c1*c1-4d0*a1*d1)-2d0*d*aia*a1*(ab1*
|
|---|
| 728 | & dcalp+ac1*dsalp)/wv+wv*aia*a1*
|
|---|
| 729 | & (b1*dcalp+c1*dsalp))/am1
|
|---|
| 730 | dalp(2)=(-a1*ab1+b*a1*a1+b*aia*a1*(ab1*
|
|---|
| 731 | & dcalp+ac1*dsalp)/wv-wv*aia*a1*a1*dcalp)/am1
|
|---|
| 732 | dalp(3)=(-a1*ac1+c*a1*a1+c*aia*a1*(ab1*
|
|---|
| 733 | & dcalp+ac1*dsalp)/wv-wv*aia*a1*a1*dsalp)/am1
|
|---|
| 734 | dalp(4)=(-2d0*a*a1*a1-2d0*daba*a1*(ab1*
|
|---|
| 735 | & dcalp+ac1*dsalp)/wv)/am1
|
|---|
| 736 | dbet(1)=(b2*ab2+c2*ac2-2d0*d*a2*a2-a*
|
|---|
| 737 | & (b2*b2+c2*c2-4d0*a2*d2)-2d0*d*aia*a2*(ab2*
|
|---|
| 738 | & dcbet+ac2*dsbet)/wv+wv*aia*a2*
|
|---|
| 739 | & (b2*dcbet+c2*dsbet))/am2
|
|---|
| 740 | dbet(2)=(-a2*ab2+b*a2*a2+b*aia*a2*(ab2*
|
|---|
| 741 | & dcbet+ac2*dsbet)/wv-wv*aia*a2*a2*dcbet)/am2
|
|---|
| 742 | dbet(3)=(-a2*ac2+c*a2*a2+c*aia*a2*(ab2*
|
|---|
| 743 | & dcbet+ac2*dsbet)/wv-wv*aia*a2*a2*dsbet)/am2
|
|---|
| 744 | dbet(4)=(-2d0*a*a2*a2-2d0*daba*a2*(ab2*
|
|---|
| 745 | & dcbet+ac2*dsbet)/wv)/am2
|
|---|
| 746 | daalp(1)=(-b*ab1-c*ac1+wv*wv*a1+2d0*ak*d1+
|
|---|
| 747 | & wv*aia*((ab1-b*a1)*dcalp+(ac1-c*a1)*dsalp))/am1
|
|---|
| 748 | daalp(2)=(a*ab1-ak*b1+wv*daba*a1*dcalp)/am1
|
|---|
| 749 | daalp(3)=(a*ac1-ak*c1+wv*daba*a1*dsalp)/am1
|
|---|
| 750 | daalp(4)=(2d0*ak*a1)/am1
|
|---|
| 751 | dabet(1)=(-b*ab2-c*ac2+wv*wv*a2+2d0*ak*d2+
|
|---|
| 752 | & wv*aia*((ab2-b*a2)*dcbet+(ac2-c*a2)*dsbet))/am2
|
|---|
| 753 | dabet(2)=(a*ab2-ak*b2+wv*daba*a2*dcbet)/am2
|
|---|
| 754 | dabet(3)=(a*ac2-ak*c2+wv*daba*a2*dsbet)/am2
|
|---|
| 755 | dabet(4)=(2d0*ak*a2)/am2
|
|---|
| 756 | dv(2)=R42*b*vv1
|
|---|
| 757 | dv(3)=R42*c*vv1
|
|---|
| 758 | dv(4)=(d-R42*a)*vv1
|
|---|
| 759 | dv(1)=-dv(4)*R42
|
|---|
| 760 | dx(1)=R42*vv1-(d+R42*a)*dv(1)*vv2
|
|---|
| 761 | dx(2)=-(d+R42*a)*dv(2)*vv2
|
|---|
| 762 | dx(3)=-(d+R42*a)*dv(3)*vv2
|
|---|
| 763 | dx(4)=1d0*vv1-(d+R42*a)*dv(4)*vv2
|
|---|
| 764 | dy(1)=(-2d0*d+4d0*R42*a)/daba*vv1-(b*b+c*c-2d0*a*d+2d0*
|
|---|
| 765 | & R42*ak)*(aia*vv+daba*dv(1))/ak*vv2
|
|---|
| 766 | dy(2)=2d0*b/daba*vv1-(b*b+c*c-2d0*a*d+2d0*
|
|---|
| 767 | & R42*ak)*aia*dv(2)/a*vv2
|
|---|
| 768 | dy(3)=2d0*c/daba*vv1-(b*b+c*c-2d0*a*d+2d0*
|
|---|
| 769 | & R42*ak)*aia*dv(3)/a*vv2
|
|---|
| 770 | dy(4)=-2.d0*a/daba*vv1-(b*b+c*c-2.d0*a*d+2.d0*
|
|---|
| 771 | & R42*ak)*aia*dv(4)/a*vv2
|
|---|
| 772 | dz(1)=-2d0*d/wv/a*vv1-wv*(vv+a*dv(1))/ak*vv2
|
|---|
| 773 | dz(2)=b/wv/a*vv1-wv*dv(2)/a*vv2
|
|---|
| 774 | dz(3)=c/wv/a*vv1-wv*dv(3)/a*vv2
|
|---|
| 775 | dz(4)=-2d0/wv*vv1-wv*dv(4)/a*vv2
|
|---|
| 776 | dt(1)=dcotbma*dy(1)-5d-1*yv*
|
|---|
| 777 | & (dbet(1)-dalp(1))/dsbetmalp**2-((b*dcbetpalp+
|
|---|
| 778 | & c*dsbetpalp)/dsbetmalp)*dz(1)-
|
|---|
| 779 | & 5d-1*zv*(((-b*dsbetpalp+c*dcbetpalp)*dsbetmalp)*
|
|---|
| 780 | & (dalp(1)+dbet(1))-((b*dcbetpalp+c*dsbetpalp)*
|
|---|
| 781 | & dcbetmalp)*(dbet(1)-dalp(1)))/dsbetmalp**2
|
|---|
| 782 | dt(2)=dcotbma*dy(2)-5d-1*yv*
|
|---|
| 783 | & (dbet(2)-dalp(2))/dsbetmalp**2-(b*dcbetpalp+
|
|---|
| 784 | & c*dsbetpalp)/dsbetmalp*dz(2)-
|
|---|
| 785 | & 5d-1*zv*((-b*dsbetpalp+c*dcbetpalp)*dsbetmalp*
|
|---|
| 786 | & (dalp(2)+dbet(2))-(b*dcbetpalp+c*dsbetpalp)*
|
|---|
| 787 | & dcbetmalp*(dbet(2)-dalp(2))+dcbetpalp
|
|---|
| 788 | & *2d0*dsbetmalp)/dsbetmalp**2
|
|---|
| 789 | dt(3)=dcotbma*dy(3)-5d-1*yv*
|
|---|
| 790 | & (dbet(3)-dalp(3))/dsbetmalp**2-(b*dcbetpalp+
|
|---|
| 791 | & c*dsbetpalp)/dsbetmalp*dz(3)-
|
|---|
| 792 | & 5d-1*zv*((-b*dsbetpalp+c*dcbetpalp)*dsbetmalp*
|
|---|
| 793 | & (dalp(3)+dbet(3))-(b*dcbetpalp+c*dsbetpalp)*
|
|---|
| 794 | & dcbetmalp*(dbet(3)-dalp(3))+dsbetpalp*2d0*
|
|---|
| 795 | & dsbetmalp)/dsbetmalp**2
|
|---|
| 796 | dt(4)=dcotbma*dy(4)-5d-1*yv*
|
|---|
| 797 | & (dbet(4)-dalp(4))/dsbetmalp**2-(b*dcbetpalp+
|
|---|
| 798 | & c*dsbetpalp)/dsbetmalp*dz(4)-
|
|---|
| 799 | & 5d-1*zv*((-b*dsbetpalp+c*dcbetpalp)*dsbetmalp*
|
|---|
| 800 | & (dalp(4)+dbet(4))-(b*dcbetpalp+c*dsbetpalp)*
|
|---|
| 801 | & dcbetmalp*(dbet(4)-dalp(4)))/dsbetmalp**2
|
|---|
| 802 | di(1)=R2*(aia*(dalp(1)-dbet(1))+(pi-2d0*datan(5d-1*tt))*
|
|---|
| 803 | & dx(1)-4d0*xv*dt(1)/(4d0+tt**2))
|
|---|
| 804 | di(2)=R2*(aia*(dalp(2)-dbet(2))+(pi-2d0*datan(5d-1*tt))*
|
|---|
| 805 | & dx(2)-4d0*xv*dt(2)/(4d0+tt**2))
|
|---|
| 806 | di(3)=R2*(aia*(dalp(3)-dbet(3))+(pi-2d0*datan(5d-1*tt))*
|
|---|
| 807 | & dx(3)-4d0*xv*dt(3)/(4d0+tt**2))
|
|---|
| 808 | di(4)=R2*(aia*(dalp(4)-dbet(4))+(pi-2d0*datan(5d-1*tt))*
|
|---|
| 809 | & dx(4)-4d0*xv*dt(4)/(4d0+tt**2))
|
|---|
| 810 | dii(1,1)=2d0*ddat(jk,2)
|
|---|
| 811 | dii(1,2)=2d0*ddat(jk,3)
|
|---|
| 812 | dii(1,3)=2d0*(ddat(jk,4)-R)
|
|---|
| 813 | dii(2,1)=-R42-R42
|
|---|
| 814 | dii(2,2)=0d0
|
|---|
| 815 | dii(2,3)=0d0
|
|---|
| 816 | dii(3,1)=0d0
|
|---|
| 817 | dii(3,2)=dii(2,1)
|
|---|
| 818 | dii(3,3)=0d0
|
|---|
| 819 | dii(4,1)=dii(1,1)*R42
|
|---|
| 820 | dii(4,2)=dii(1,2)*R42
|
|---|
| 821 | dii(4,3)=2d0*(ddat(jk,4)+R)*R42
|
|---|
| 822 |
|
|---|
| 823 | do idi=1,3
|
|---|
| 824 | grad(i,jk,idi)=grad(i,jk,idi)+
|
|---|
| 825 | & di(1)*dii(1,idi)+di(2)*dii(2,idi)+
|
|---|
| 826 | & di(3)*dii(3,idi)+di(4)*dii(4,idi)
|
|---|
| 827 |
|
|---|
| 828 | enddo
|
|---|
| 829 | do idi=1,4
|
|---|
| 830 | dta(idi)=5d-1*daalp(idi)*(((yv-zv*((-b*dsbetpalp
|
|---|
| 831 | & +c*dcbetpalp)*dsbetmalp+
|
|---|
| 832 | & (b*dcbetpalp+c*dsbetpalp)*
|
|---|
| 833 | & dcbetmalp))/dsbetmalp**2))
|
|---|
| 834 | dtb(idi)=5d-1*dabet(idi)*(((-yv-zv*((-b*dsbetpalp
|
|---|
| 835 | & +c*dcbetpalp)*dsbetmalp-
|
|---|
| 836 | & (b*dcbetpalp+c*dsbetpalp)*
|
|---|
| 837 | & dcbetmalp))/dsbetmalp**2))
|
|---|
| 838 | di1(idi)=R2*(aia*daalp(idi)-4d0*xv*dta(idi)/(4d0+tt*tt))
|
|---|
| 839 | di2(idi)=R2*(-aia*dabet(idi)-4d0*xv*dtb(idi)/(4d0+tt*tt))
|
|---|
| 840 | enddo
|
|---|
| 841 |
|
|---|
| 842 | dii(1,1)=2d0*ddat(kk,2)
|
|---|
| 843 | dii(1,2)=2d0*ddat(kk,3)
|
|---|
| 844 | dii(1,3)=2d0*(ddat(kk,4)-R)
|
|---|
| 845 | dii(4,1)=dii(1,1)*R42
|
|---|
| 846 | dii(4,2)=dii(1,2)*R42
|
|---|
| 847 | dii(4,3)=2d0*(ddat(kk,4)+R)*R42
|
|---|
| 848 | do idi=1,3
|
|---|
| 849 | grad(i,kk,idi)=grad(i,kk,idi)+
|
|---|
| 850 | & di1(1)*dii(1,idi)+di1(2)*dii(2,idi)+
|
|---|
| 851 | & di1(3)*dii(3,idi)+di1(4)*dii(4,idi)
|
|---|
| 852 | enddo
|
|---|
| 853 |
|
|---|
| 854 | dii(1,1)=2d0*ddat(LL,2)
|
|---|
| 855 | dii(1,2)=2d0*ddat(LL,3)
|
|---|
| 856 | dii(1,3)=2d0*(ddat(LL,4)-R)
|
|---|
| 857 | dii(4,1)=dii(1,1)*R42
|
|---|
| 858 | dii(4,2)=dii(1,2)*R42
|
|---|
| 859 | dii(4,3)=2d0*(ddat(LL,4)+R)*R42
|
|---|
| 860 | do idi=1,3
|
|---|
| 861 | grad(i,LL,idi)=grad(i,LL,idi)+
|
|---|
| 862 | & di2(1)*dii(1,idi)+di2(2)*dii(2,idi)+
|
|---|
| 863 | & di2(3)*dii(3,idi)+di2(4)*dii(4,idi)
|
|---|
| 864 | enddo
|
|---|
| 865 |
|
|---|
| 866 | 40 continue
|
|---|
| 867 | enddo
|
|---|
| 868 |
|
|---|
| 869 | else ! analyse the case with lines (not necessary after rotation).
|
|---|
| 870 |
|
|---|
| 871 | ang=datan2(b,c)
|
|---|
| 872 | a1=dsin(ang)
|
|---|
| 873 | a2=dcos(ang)
|
|---|
| 874 | ! Rotate the intersection points by the angle "ang".
|
|---|
| 875 | ! After rotation the position of IP will be defined
|
|---|
| 876 | ! by its first coordinate "ax(.,1)".
|
|---|
| 877 | do j=1,nyx
|
|---|
| 878 | ax(j,1)=ayx(j,1)*a2-ayx(j,2)*a1
|
|---|
| 879 | ax(j,2)=ayx(j,1)*a1+ayx(j,2)*a2
|
|---|
| 880 | enddo
|
|---|
| 881 | ! Sorting by acsending order.
|
|---|
| 882 | do j=1,nyx-1
|
|---|
| 883 | a1=ax(j,1)
|
|---|
| 884 | jj=j
|
|---|
| 885 | do L=j+1,nyx
|
|---|
| 886 | if(a1.gt.ax(L,1)) then
|
|---|
| 887 | a1=ax(L,1)
|
|---|
| 888 | jj=L
|
|---|
| 889 | endif
|
|---|
| 890 | enddo
|
|---|
| 891 | if(jj.ne.j) then
|
|---|
| 892 | a1=ax(jj,1)
|
|---|
| 893 | a2=ax(jj,2)
|
|---|
| 894 | ax(jj,1)=ax(j,1)
|
|---|
| 895 | ax(jj,2)=ax(j,2)
|
|---|
| 896 | ax(j,1)=a1
|
|---|
| 897 | ax(j,2)=a2
|
|---|
| 898 | a1=ayx(jj,1)
|
|---|
| 899 | a2=ayx(jj,2)
|
|---|
| 900 | ayx(jj,1)=ayx(j,1)
|
|---|
| 901 | ayx(jj,2)=ayx(j,2)
|
|---|
| 902 | ayx(j,1)=a1
|
|---|
| 903 | ayx(j,2)=a2
|
|---|
| 904 | endif
|
|---|
| 905 | enddo
|
|---|
| 906 |
|
|---|
| 907 | if(c.ne.0d0) then
|
|---|
| 908 | do j=1,nyx
|
|---|
| 909 | ayx1(j)=(ayx(j,1)-ayx(1,1))/c
|
|---|
| 910 | enddo
|
|---|
| 911 | else
|
|---|
| 912 | do j=1,nyx
|
|---|
| 913 | ayx1(j)=-(ayx(j,2)-ayx(1,2))/b
|
|---|
| 914 | enddo
|
|---|
| 915 | endif
|
|---|
| 916 |
|
|---|
| 917 | probe(1)=-1d0
|
|---|
| 918 | do j=1,nyx-1
|
|---|
| 919 | probe(j+1)=(ayx1(j)+ayx1(j+1))/2d0
|
|---|
| 920 | enddo
|
|---|
| 921 | probe(nyx+1)=ayx1(nyx)+1d0
|
|---|
| 922 |
|
|---|
| 923 |
|
|---|
| 924 | bc=b*b+c*c
|
|---|
| 925 | cc=dsqrt(R42*(bc)+d*d)
|
|---|
| 926 | caba=c*ayx(1,1)-b*ayx(1,2)
|
|---|
| 927 |
|
|---|
| 928 | p1=ayx(1,1)+c*probe(1)
|
|---|
| 929 | p2=ayx(1,2)-b*probe(1)
|
|---|
| 930 | ! Verify if the middle point belongs to a covered part.
|
|---|
| 931 | ! Omit, if yes.
|
|---|
| 932 | do L=1,ial
|
|---|
| 933 | if(neibor(al(L),1)*(p1*p1+p2*p2)+neibor(al(L),2)*p1+
|
|---|
| 934 | & neibor(al(L),3)*p2+neibor(al(L),4).lt.0d0) goto 20
|
|---|
| 935 | enddo
|
|---|
| 936 | arg2=bc*ayx1(1)+caba
|
|---|
| 937 | As(i)=As(i)+R22*d*(datan(arg2/cc)+pi/2d0)/cc
|
|---|
| 938 | 20 continue
|
|---|
| 939 |
|
|---|
| 940 | do j=2,nyx
|
|---|
| 941 | p1=ayx(1,1)+c*probe(j)
|
|---|
| 942 | p2=ayx(1,2)-b*probe(j)
|
|---|
| 943 | do L=1,ial
|
|---|
| 944 | if(neibor(al(L),1)*(p1*p1+p2*p2)+neibor(al(L),2)*p1+
|
|---|
| 945 | & neibor(al(L),3)*p2+neibor(al(L),4).lt.0d0) goto 21
|
|---|
| 946 | enddo
|
|---|
| 947 | arg1=bc*ayx1(j-1)+caba
|
|---|
| 948 | arg2=bc*ayx1(j)+caba
|
|---|
| 949 | As(i)=As(i)+R22*d*(datan(arg2/cc)-datan(arg1/cc))/cc
|
|---|
| 950 | 21 continue
|
|---|
| 951 | enddo
|
|---|
| 952 | p1=ayx(1,1)+c*probe(nyx+1)
|
|---|
| 953 | p2=ayx(1,2)-b*probe(nyx+1)
|
|---|
| 954 | do L=1,ial
|
|---|
| 955 | if(neibor(al(L),1)*(p1*p1+p2*p2)+neibor(al(L),2)*p1+
|
|---|
| 956 | & neibor(al(L),3)*p2+neibor(al(L),4).lt.0d0) goto 22
|
|---|
| 957 | enddo
|
|---|
| 958 | arg1=bc*ayx1(nyx)+caba
|
|---|
| 959 | As(i)=As(i)+R22*d*(pi/2d0-datan(arg1/cc))/cc
|
|---|
| 960 | 22 continue
|
|---|
| 961 | endif
|
|---|
| 962 | enddo
|
|---|
| 963 | 11 continue
|
|---|
| 964 |
|
|---|
| 965 | !
|
|---|
| 966 | ! changed in 2004
|
|---|
| 967 |
|
|---|
| 968 | do j=1,ine
|
|---|
| 969 | al(ifu+j)=neib(j)
|
|---|
| 970 | enddo
|
|---|
| 971 | al(0)=ifu+ine
|
|---|
| 972 |
|
|---|
| 973 | do k=1,3
|
|---|
| 974 | ss(k)=0d0
|
|---|
| 975 | do j2=1,al(0)
|
|---|
| 976 | j=al(j2)
|
|---|
| 977 | ss(k)=ss(k)+grad(i,j,k)
|
|---|
| 978 | enddo
|
|---|
| 979 | grad(i,i,k)=-ss(k)
|
|---|
| 980 | enddo
|
|---|
| 981 |
|
|---|
| 982 | if(jjj.ne.0) then
|
|---|
| 983 | ! Restore the original configuration if the molecule has been rotated.
|
|---|
| 984 | ! This is necessary for calculation of gradients.
|
|---|
| 985 | xx=grad(i,i,1)
|
|---|
| 986 | yy=grad(i,i,2)
|
|---|
| 987 | zz=grad(i,i,3)
|
|---|
| 988 | grad(i,i,1)=xx*cg-yy*sfsg+zz*cfsg
|
|---|
| 989 | grad(i,i,2)=yy*cf+zz*sf
|
|---|
| 990 | grad(i,i,3)=-xx*sg-yy*sfcg+zz*cfcg
|
|---|
| 991 |
|
|---|
| 992 | do j2=1,al(0)
|
|---|
| 993 | j=al(j2)
|
|---|
| 994 | xx=grad(i,j,1)
|
|---|
| 995 | yy=grad(i,j,2)
|
|---|
| 996 | zz=grad(i,j,3)
|
|---|
| 997 | grad(i,j,1)=xx*cg-yy*sfsg+zz*cfsg
|
|---|
| 998 | grad(i,j,2)=yy*cf+zz*sf
|
|---|
| 999 | grad(i,j,3)=-xx*sg-yy*sfcg+zz*cfcg
|
|---|
| 1000 | enddo
|
|---|
| 1001 |
|
|---|
| 1002 | endif
|
|---|
| 1003 |
|
|---|
| 1004 |
|
|---|
| 1005 | 1 sss=sss+As(i)*sigma(i)
|
|---|
| 1006 |
|
|---|
| 1007 | do j=1,numat
|
|---|
| 1008 | do k=1,3
|
|---|
| 1009 | gs(k)=0.d0
|
|---|
| 1010 | do i=1,numat
|
|---|
| 1011 | gs(k)=gs(k)+sigma(i)*grad(i,j,k)
|
|---|
| 1012 | enddo
|
|---|
| 1013 | gradan(j,k)=gs(k)
|
|---|
| 1014 | enddo
|
|---|
| 1015 | enddo
|
|---|
| 1016 |
|
|---|
| 1017 | 111 continue
|
|---|
| 1018 |
|
|---|
| 1019 | ! write(3,*)' No Area sigma Enrg gradx grady',
|
|---|
| 1020 | ! & ' gradz Rad Atom'
|
|---|
| 1021 | ! write(3,*)
|
|---|
| 1022 |
|
|---|
| 1023 |
|
|---|
| 1024 | do i=1,numat
|
|---|
| 1025 | enr=As(i)*sigma(i)
|
|---|
| 1026 | energy=energy+enr
|
|---|
| 1027 | ratom=rvdw(i)-rwater
|
|---|
| 1028 |
|
|---|
| 1029 | if (nmat(i)(1:1).eq.'h') ratom=0.0
|
|---|
| 1030 |
|
|---|
| 1031 | ! write(3,700),i,As(i),sigma(i),
|
|---|
| 1032 | ! & enr,(gradan(i,k),k=1,3),ratom,nmat(i)
|
|---|
| 1033 |
|
|---|
| 1034 | enddo
|
|---|
| 1035 |
|
|---|
| 1036 | ! write(3,*)'Total Area: ',sss
|
|---|
| 1037 | ! write(3,*)'Total solvation energy: ',energy
|
|---|
| 1038 |
|
|---|
| 1039 | esolan=sss
|
|---|
| 1040 |
|
|---|
| 1041 | deallocate(grad)
|
|---|
| 1042 | ! close(3)
|
|---|
| 1043 | return
|
|---|
| 1044 |
|
|---|
| 1045 | 100 format(20i4)
|
|---|
| 1046 | 200 format(2i4,3f16.6)
|
|---|
| 1047 | 700 format(i5,7f8.3,5x,a4)
|
|---|
| 1048 |
|
|---|
| 1049 | end
|
|---|
