[bd2278d] | 1 | ! **************************************************************
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| 2 | !
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| 3 | ! This file contains the subroutines: enyflx
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| 4 | !
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| 5 | ! Copyright 2003 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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[e40e335] | 11 |
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| 12 |
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| 13 | real*8 function enyflx(nml)
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| 14 |
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[bd2278d] | 15 | ! .......................................................................
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| 16 | !
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| 17 | ! PURPOSE: Calculate internal energy of molecule 'nml' with FLEX dataset
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| 18 | !
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| 19 | ! CALLS: none
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| 20 | !
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| 21 | ! .......................................................................
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[e40e335] | 22 |
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| 23 | include 'INCL.H'
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[cb47b9c] | 24 |
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| 25 | integer nml
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| 26 |
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| 27 | integer ntlvr, i, i14, i1, i1s, i2, i2s, ia, ic, ijhb, ifivr,
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| 28 | & ims, io, iowh, it, jowh, ity, iv, ivw, j, jty
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| 29 | double precision cqi, cth, qp, e0, evw, vr, ep, rij, py, px, pz,
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| 30 | & rij2, rij6, rij12, sr, xij, xi, yij, xj, yj, yi,
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| 31 | & zj, zi, zij
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[e40e335] | 32 |
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| 33 | ntlvr=nvrml(nml)
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| 34 | if (ntlvr.eq.0) then
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[38d77eb] | 35 | write (logString, '(a,i4)')
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[bd2278d] | 36 | & ' enyflx> No variables defined in molecule #',nml
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[e40e335] | 37 | return
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| 38 | endif
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| 39 |
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| 40 | enyflx=0.0
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| 41 | eyel=0.0
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| 42 | eyvw=0.0
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| 43 | eyhb=0.0
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| 44 | eyvr=0.0
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| 45 |
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| 46 | ifivr=ivrml1(nml)
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| 47 | i1s=imsml1(nml)+nmsml(nml)
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| 48 |
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| 49 | do io=ifivr+ntlvr-1,ifivr,-1 ! ______ over variables in desc. order
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| 50 | iv=iorvr(io) ! index of var.
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| 51 |
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| 52 | ia=iatvr(iv) ! prim.mv.at
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| 53 | it=ityvr(iv) ! type
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| 54 | ic=iclvr(iv) ! class
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| 55 |
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| 56 | if (it.eq.3) then ! torsion
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| 57 | vr=toat(ia)
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| 58 |
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| 59 | e0=e0to(ic)
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| 60 | if (e0.ne.0.0) eyvr=eyvr+e0*(1.0+sgto(ic)*cos(vr*rnto(ic)))
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| 61 |
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| 62 | elseif (it.eq.2) then ! b.angle
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| 63 | vr=baat(ia)
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| 64 | elseif (it.eq.1) then ! b.length
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| 65 | vr=blat(ia)
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| 66 | endif
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| 67 |
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| 68 | i2s=i1s-1 ! last m.s per 'iv'
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| 69 | i1s=imsvr1(iv) ! 1st m.s
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| 70 |
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| 71 | do ims=i1s,i2s ! __ loop over m.s
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| 72 | i1=latms1(ims)
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| 73 | i2=latms2(ims)
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| 74 |
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| 75 | do i=i1,i2 ! __ loop over atoms i ===================
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| 76 |
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| 77 | ity=ityat(i)
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| 78 | cqi=conv*cgat(i)
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| 79 |
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| 80 | xi=xat(i)
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| 81 | yi=yat(i)
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| 82 | zi=zat(i)
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| 83 |
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| 84 | do ivw=ivwat1(i),ivwat2(i) ! over vdW-domains of 'i'
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| 85 | do j=lvwat1(ivw),lvwat2(ivw) ! atoms j
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| 86 |
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| 87 | jty=ityat(j)
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| 88 |
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| 89 | xj=xat(j)
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| 90 | yj=yat(j)
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| 91 | zj=zat(j)
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| 92 |
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| 93 | xij=xj-xi
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| 94 | yij=yj-yi
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| 95 | zij=zj-zi
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| 96 |
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| 97 | rij2=xij*xij+yij*yij+zij*zij
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| 98 | rij6=rij2**3
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| 99 | rij12=rij6*rij6
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| 100 | rij=sqrt(rij2)
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| 101 | if(epsd) then
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[bd2278d] | 102 | ! --------------------------------- distance dependent dielectric constant
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[e40e335] | 103 | sr=slp_f*rij
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| 104 | ep=plt-(sr*sr+2.0*sr+2.0)*(plt-1.0)*exp(-sr)/2.0
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| 105 | else
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| 106 | ep=1.0d0
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| 107 | end if
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| 108 |
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| 109 | eyel=eyel+cqi*cgat(j)/(rij*ep)
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| 110 |
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| 111 | evw=aij(ity,jty)/rij12-cij(ity,jty)/rij6
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| 112 |
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| 113 | ijhb=ihbty(ity,jty)
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| 114 | if (ijhb.ne.0.and.rij.le.cohb) then ! HB Possible
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| 115 |
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| 116 | if (ijhb.gt.0) then ! i=H,j=acceptor
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| 117 | iowh=iowat(i)
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| 118 | px=xi-xat(iowh)
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| 119 | py=yi-yat(iowh)
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| 120 | pz=zi-zat(iowh)
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| 121 | else ! i=acceptor,j=H
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| 122 | jowh=iowat(j)
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| 123 | px=xat(jowh)-xj
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| 124 | py=yat(jowh)-yj
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| 125 | pz=zat(jowh)-zj
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| 126 | endif
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| 127 |
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| 128 | cth=(xij*px+yij*py+zij*pz)/(rij*
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[bd2278d] | 129 | & sqrt(px*px+py*py+pz*pz))
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[e40e335] | 130 |
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| 131 | if (cth.gt.0.0) then
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| 132 | eyhb=eyhb+ evw + cth*(
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[bd2278d] | 133 | & (ahb(ity,jty)-aij(ity,jty))/rij12-
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| 134 | & (chb(ity,jty)-cij(ity,jty))/rij6 )
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[e40e335] | 135 | else ! No Hydrogen Bond
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| 136 | eyvw=eyvw + evw
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| 137 | endif
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| 138 | else
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| 139 | eyvw=eyvw + evw
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| 140 | endif
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| 141 |
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| 142 | enddo ! ... atoms j
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| 143 | enddo ! ... vdW-domains of i
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| 144 |
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| 145 | do i14=i14at1(i),i14at2(i) ! over 1-4 partners of 'i'
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| 146 | j=l14at(i14)
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| 147 |
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| 148 | jty=ityat(j)
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| 149 |
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| 150 | xj=xat(j)
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| 151 | yj=yat(j)
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| 152 | zj=zat(j)
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| 153 |
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| 154 | xij=xj-xi
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| 155 | yij=yj-yi
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| 156 | zij=zj-zi
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| 157 |
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| 158 | rij2=xij*xij+yij*yij+zij*zij
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| 159 | rij6=rij2**3
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| 160 | rij12=rij6*rij6
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| 161 | rij=sqrt(rij2)
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| 162 | if(epsd) then
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[bd2278d] | 163 | ! --------------------------------- distance dependent dielectric constant
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[e40e335] | 164 | sr=slp_f*rij
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| 165 | ep=plt-(sr*sr+2.0*sr+2.0)*(plt-1.)*exp(-sr)/2.0
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| 166 | else
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| 167 | ep=1.0d0
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| 168 | end if
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| 169 |
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| 170 | eyel=eyel+ cqi*cgat(j)/(rij*ep)
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| 171 |
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| 172 | evw=a14(ity,jty)/rij12-cij(ity,jty)/rij6
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| 173 |
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| 174 | ijhb=ihbty(ity,jty)
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| 175 | if (ijhb.ne.0.and.rij.le.cohb) then ! HB Possible
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| 176 |
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| 177 | if (ijhb.gt.0) then ! i=H,j=acceptor
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| 178 | iowh=iowat(i)
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| 179 | px=xi-xat(iowh)
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| 180 | py=yi-yat(iowh)
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| 181 | pz=zi-zat(iowh)
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| 182 | else ! i=acceptor,j=H
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| 183 | jowh=iowat(j)
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| 184 | px=xat(jowh)-xj
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| 185 | py=yat(jowh)-yj
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| 186 | pz=zat(jowh)-zj
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| 187 | endif
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| 188 |
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| 189 | cth=(xij*px+yij*py+zij*pz)/(rij*
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[bd2278d] | 190 | & sqrt(px*px+py*py+pz*pz))
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[e40e335] | 191 |
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| 192 | if (cth.gt.0.0) then
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| 193 | eyhb=eyhb+ evw + cth*(
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[bd2278d] | 194 | & (ahb(ity,jty)-a14(ity,jty))/rij12-
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| 195 | & (chb(ity,jty)-cij(ity,jty))/rij6 )
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[e40e335] | 196 | else ! No Hydrogen Bond
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| 197 | eyvw=eyvw + evw
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| 198 | endif
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| 199 | else
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| 200 | eyvw=eyvw + evw
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| 201 | endif
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| 202 |
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| 203 | enddo ! ... 1-4-partners of i
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| 204 |
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| 205 | enddo ! ... atoms i
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| 206 | enddo ! ... m.s.
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| 207 |
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| 208 | enddo ! ... variables
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| 209 |
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| 210 | eysm = eyel + eyvw + eyhb + eyvr
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| 211 | enyflx=eysm
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| 212 | return
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| 213 | end
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| 214 |
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