source: enyshe.f@ 9f146fa

! **************************************************************
!
! This file contains the subroutines: enyshe
!
! Copyright 2003-2005  Frank Eisenmenger, U.H.E. Hansmann,
!                      Shura Hayryan, Chin-Ku
! Copyright 2007       Frank Eisenmenger, U.H.E. Hansmann,
!                      Jan H. Meinke, Sandipan Mohanty
!
! **************************************************************


      real*8 function enyshe(nml)

! ............................................................................
!
! PURPOSE: Calculate internal energy of molecule 'nml' with ECEPP parameters
!
! CALLS: none
!
! The function loops over all moving sets within the molecule. Within
! this loop it loops over the van-der-Waals domains of each atom in the
! moving set and finally over the atoms that belong to the 1-4 interaction
! set.
! ............................................................................

      include 'INCL.H'

! If nml == 0 calculate the interaction between all pairs.
      double precision e0, vr, cqi, xi, yi, zi, xij, yij, zij, rij2
      double precision rij4, rij6, rij, sr, ep

      integer nml, ntlvr, ifivr, i1s, io, iv, ia, it, ic, i2s, ims, i1
      integer i2, i, ity, ivw, j, jty, i14

      if (nml.eq.0) then
          ntlvr = nvr
      else
        ntlvr=nvrml(nml)
      endif

      if (ntlvr.eq.0) then
        write (logString, '(a,i4)')
     &           ' enyshe> No variables defined in molecule #',nml
        return
      endif

      enyshe=0.0
      eyel=0.0
      eyvw=0.0
      eyhb=0.0
      eyvr=0.0
      if (nml.eq.0) then
        ifivr = ivrml1(1)
        i1s = imsml1(ntlml) + nmsml(ntlml)
      else
! Index of first variable in molecule.
        ifivr=ivrml1(nml)
! Index of last moving set in molecule
        i1s=imsml1(nml)+nmsml(nml)
      endif
! Loop over moving sets/variables in reverse order
      do io=ifivr+ntlvr-1,ifivr,-1
! The array iorvr contains the variables in an "apropriate" order.
        iv=iorvr(io)
! Index of the primary moving atom for the variable with index iv
        ia=iatvr(iv)
! Get the type of variable iv (valence length, valence angle, dihedral angle)
        it=ityvr(iv)
! Class of variable iv's potential  (Q: What are they)
        ic=iclvr(iv)
! If iv is a dihedral angle ...
        if (it.eq.3) then
! Barrier height * 1/2 of the potential of iv.
          e0=e0to(ic)
! Calculate the periodic potential term. sgto is the sign of the barrier, rnto is
! the periodicity and toat is torsion angle(?) associate with atom ia.
          if (e0.ne.0.)
     &         eyvr=eyvr+e0*(1.0+sgto(ic)*cos(toat(ia)*rnto(ic)))
! else if iv is a valence angle ...
        elseif (it.eq.2) then
! vr is the valence angle of ia
          vr=baat(ia)
! else if iv is a valence length...
        elseif (it.eq.1) then
! vr is the length of the valence bond
          vr=blat(ia)
        endif

! ============================================ Energies & Atomic forces
! index of next to last moving set
        i2s=i1s-1
! index of first moving set associated with iv
        i1s=imsvr1(iv)
! Loop over all moving sets starting from the one associated with vr to the end.
        do ims=i1s,i2s
! First atom of the current moving set
          i1=latms1(ims)
! Last atom of the current moving set
          i2=latms2(ims)
! Loop over all atoms of the current moving set.
          do i=i1,i2
! Atom class of current atom
            ity=ityat(i)
! Point charge at current atom
            cqi=conv*cgat(i)
! Cartesian coordinates of current atom
            xi=xat(i)
            yi=yat(i)
            zi=zat(i)
! Loop over the atoms of the van der Waals domain belonging to atom i
            do ivw=ivwat1(i),ivwat2(i)
! Loop over the atoms of the van der Waals domain of the atoms of the
! van der Waals domain of atom i
! Q: Which atoms are in these domains?
              do j=lvwat1(ivw),lvwat2(ivw)
! Atom type of partner
                jty=ityat(j)
! Differences in cartesian coordinates
                xij=xat(j)-xi
                yij=yat(j)-yi
                zij=zat(j)-zi
! Cartesian distance and higher powers
                rij2=xij*xij+yij*yij+zij*zij
                rij4=rij2*rij2
                rij6=rij4*rij2
                rij=sqrt(rij2)
! Are we using a distance dependent dielectric constant?
                if(epsd) then
                 sr=slp*rij
                 ep=plt-(sr*sr+2.0*sr+2.0)*(plt-1.0)*exp(-sr)/2.0
                else
                 ep = 1.0d0
                end if
! Coulomb interaction
                eyel=eyel+cqi*cgat(j)/(rij*ep)
! If the two atoms cannot form a hydrogen bond use 6-12 Lennard-Jones potential
                if (ihbty(ity,jty).eq.0) then
                  eyvw=eyvw+aij(ity,jty)/(rij6*rij6)
     &                     -cij(ity,jty)/rij6
                else
! For hydrogen bonding use 10-12 Lennard-Jones potential
                  eyhb=eyhb+ahb(ity,jty)/(rij6*rij6)
     &                     -chb(ity,jty)/(rij6*rij4)
                endif

              enddo
            enddo

! Loop over 1-4 interaction partners
! The interactions between atoms that are three bonds apart in the protein are
! dominated by quantum mechanical effects. They are treated separately.
            do i14=i14at1(i),i14at2(i)
              j=l14at(i14)

              jty=ityat(j)

              xij=xat(j)-xi
              yij=yat(j)-yi
              zij=zat(j)-zi
              rij2=xij*xij+yij*yij+zij*zij
              rij4=rij2*rij2
              rij6=rij4*rij2
              rij = sqrt(rij2)
! Are we using a distance dependent dielectric constant?
              if(epsd) then
               sr=slp*rij
               ep=plt-(sr*sr+2.0*sr+2.0)*(plt-1.0)*exp(-sr)/2.0
              else
               ep=1.0d0
              end if

              eyel=eyel+cqi*cgat(j)/(rij*ep)
! If hydrogen bonding is not possible use 6-12 Lennard-Jones potential.
              if (ihbty(ity,jty).eq.0) then
                eyvw=eyvw+a14(ity,jty)/(rij6*rij6)
     &                   -cij(ity,jty)/rij6
              else
! Use 10-12 Lennard-Jones potential for hydrogen bonds.
                eyhb=eyhb+ahb(ity,jty)/(rij6*rij6)
     &                   -chb(ity,jty)/(rij6*rij4)
              endif

            enddo  ! ... 1-4-partners of i

          enddo  ! ... atoms i
        enddo  ! ... m.s.

      enddo  ! ... variables

      eysm = eyel + eyvw + eyhb + eyvr

      enyshe=eysm
      return
      end