[bd2278d] | 1 | ! **************************************************************
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| 2 | !
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| 3 | ! This file contains the subroutines: cnteny
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| 4 | !
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| 5 | ! Copyright 2005 Frank Eisenmenger, U.H.E. Hansmann,
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[32289cd] | 6 | ! Shura Hayryan, Chin-Ku
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[bd2278d] | 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 | subroutine cnteny(nml)
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| 13 |
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[bd2278d] | 14 | ! ................................................................................
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| 15 | ! PURPOSE: Calculate atomic contact energy of molecule 'nml' with ECEPP parameters
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| 16 | !
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| 17 | ! CALLS: nursat
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| 18 | ! ................................................................................
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[e40e335] | 19 |
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| 20 | include 'INCL.H'
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| 21 |
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[32289cd] | 22 | double precision coeycn, coey, eyatcn, cqi, xi, yi, zi, xij, yij
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| 23 | double precision zij, rij2, rij4, rij6, rij, sr, ep, ey
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| 24 |
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| 25 | integer ieyel, ntlvr, nml, iat1, nat, i, ifivr, i1s, io, iv, ia
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| 26 | integer it, ic, i2s, ims, i1, i2, ii, ity, ivw, j, jj, jty, i14
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| 27 | integer nbc, ir, nursat, idxat
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| 28 |
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| 29 | parameter (coeycn=2.d0) ! min. cont. energy to display
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[e40e335] | 30 |
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| 31 | dimension eyatcn(mxat),idxat(mxat)
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| 32 |
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| 33 |
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| 34 | ieyel=0 ! =1, if count electrost. energy
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| 35 |
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| 36 | ntlvr=nvrml(nml)
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| 37 |
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| 38 | if (ntlvr.eq.0) then
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[38d77eb] | 39 | write (logString, '(a,i4)')
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[bd2278d] | 40 | & ' cnteny> No variables defined in molecule #',nml
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[e40e335] | 41 | return
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| 42 | endif
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| 43 |
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| 44 | if (ieyel.eq.1) then
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| 45 | coey=5.d0*coeycn
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| 46 | else
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| 47 | coey=coeycn
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| 48 | endif
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| 49 |
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| 50 | iat1=iatrs1(irsml1(nml))-1 ! last atom before 'nml'
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| 51 | nat=iatrs2(irsml2(nml))-iat1 ! no. of atoms in 'nml'
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| 52 |
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| 53 | do i=1,nat
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| 54 | eyatcn(i)=0.d0
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| 55 | enddo
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| 56 |
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| 57 |
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| 58 | ifivr=ivrml1(nml)
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| 59 | i1s=imsml1(nml)+nmsml(nml)
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| 60 |
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| 61 | do io=ifivr+ntlvr-1,ifivr,-1 ! ______ over variables in desc. order
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| 62 | iv=iorvr(io) ! index of var.
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| 63 |
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| 64 | ia=iatvr(iv) ! prim.mv.at
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| 65 | it=ityvr(iv) ! type
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| 66 | ic=iclvr(iv) ! class
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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 ! __ over atoms i ===================
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| 76 |
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| 77 | ii=i-iat1
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| 78 |
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| 79 | ity=ityat(i)
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| 80 | cqi=conv*cgat(i)
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| 81 |
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| 82 | xi=xat(i)
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| 83 | yi=yat(i)
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| 84 | zi=zat(i)
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| 85 |
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| 86 | do ivw=ivwat1(i),ivwat2(i) ! vdW-domains of 'i'
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| 87 | do j=lvwat1(ivw),lvwat2(ivw) ! atoms j
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| 88 |
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| 89 | jj=j-iat1
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| 90 |
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| 91 | jty=ityat(j)
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| 92 |
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| 93 | xij=xat(j)-xi
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| 94 | yij=yat(j)-yi
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| 95 | zij=zat(j)-zi
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| 96 |
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| 97 | rij2=xij*xij+yij*yij+zij*zij
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| 98 | rij4=rij2*rij2
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| 99 | rij6=rij4*rij2
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| 100 |
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| 101 | if (ieyel.eq.1) then
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| 102 |
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| 103 | rij=sqrt(rij2)
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| 104 |
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| 105 | if (epsd) then
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| 106 | sr=slp*rij
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| 107 | ep=plt-(sr*sr+2.0*sr+2.0)*(plt-1.0)*exp(-sr)/2.0
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| 108 | else
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| 109 | ep = 1.0d0
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| 110 | endif
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| 111 |
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| 112 | ey=cqi*cgat(j)/(rij*ep)
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| 113 |
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| 114 | eyatcn(ii)=eyatcn(ii)+.5d0*ey
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| 115 | eyatcn(jj)=eyatcn(jj)+.5d0*ey
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| 116 |
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| 117 | endif ! eyel
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| 118 |
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| 119 | if (ihbty(ity,jty).eq.0) then
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| 120 | ey=aij(ity,jty)/(rij6*rij6)-cij(ity,jty)/rij6
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| 121 | else ! HB
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| 122 | ey=ahb(ity,jty)/(rij6*rij6)-chb(ity,jty)/(rij6*rij4)
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| 123 | endif
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| 124 |
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| 125 | eyatcn(ii)=eyatcn(ii)+.5d0*ey
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| 126 | eyatcn(jj)=eyatcn(jj)+.5d0*ey
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| 127 |
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| 128 | enddo ! ... atoms j
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| 129 | enddo ! ... vdW-domains of i
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| 130 |
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| 131 | do i14=i14at1(i),i14at2(i) ! over 1-4 partn. of 'i'
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| 132 | j=l14at(i14)
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| 133 |
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| 134 | jj=j-iat1
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| 135 |
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| 136 | jty=ityat(j)
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| 137 |
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| 138 | xij=xat(j)-xi
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| 139 | yij=yat(j)-yi
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| 140 | zij=zat(j)-zi
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| 141 | rij2=xij*xij+yij*yij+zij*zij
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| 142 | rij4=rij2*rij2
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| 143 | rij6=rij4*rij2
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| 144 |
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| 145 | if (ieyel.eq.1) then
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| 146 |
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| 147 | rij = sqrt(rij2)
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| 148 |
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| 149 | if (epsd) then
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| 150 | sr=slp*rij
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| 151 | ep=plt-(sr*sr+2.0*sr+2.0)*(plt-1.0)*exp(-sr)/2.0
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| 152 | else
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| 153 | ep=1.0d0
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| 154 | endif
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| 155 |
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| 156 | ey=cqi*cgat(j)/(rij*ep)
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| 157 |
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| 158 | eyatcn(ii)=eyatcn(ii)+.5d0*ey
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| 159 | eyatcn(jj)=eyatcn(jj)+.5d0*ey
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| 160 |
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| 161 | endif ! eel
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| 162 |
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| 163 | if (ihbty(ity,jty).eq.0) then
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| 164 | ey=a14(ity,jty)/(rij6*rij6)-cij(ity,jty)/rij6
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| 165 | else
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| 166 | ey=ahb(ity,jty)/(rij6*rij6)-chb(ity,jty)/(rij6*rij4)
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| 167 | endif
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| 168 |
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| 169 | eyatcn(ii)=eyatcn(ii)+.5d0*ey
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| 170 | eyatcn(jj)=eyatcn(jj)+.5d0*ey
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| 171 |
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| 172 | enddo ! ... 1-4-partners of i
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| 173 |
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| 174 | enddo ! ... atoms i
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| 175 | enddo ! ... m.s.
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| 176 |
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| 177 | enddo ! ... variables
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| 178 |
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| 179 | nbc=0
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| 180 |
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| 181 | do i=1,nat
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| 182 | ey=eyatcn(i)
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| 183 | if (ey.gt.coey) then
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| 184 | nbc=nbc+1
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| 185 | ir=nursat(i)
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[38d77eb] | 186 | write (logString, '(1x,i4,1x,a4,1x,a4,a2,e11.4)') ir,seq(ir),
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| 187 | & nmat(i), ': ',ey
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[e40e335] | 188 | endif
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| 189 | enddo
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| 190 |
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| 191 | return
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| 192 | end
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| 193 |
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