| 1 | ! **************************************************************
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| 2 | !
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| 3 | ! This file contains the subroutines: energy, enyinternal
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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 energy()
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| 13 | ! ------------------------------------------
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| 14 | ! PURPOSE: calculate the *total* energy of the system
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| 15 | !
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| 16 | ! ientyp = 0 for ECEPP3, 1 for FLEX, 2 for Lund
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| 17 | ! 3 for ECEPP3 with Abagyan corrections
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| 18 | !
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| 19 | ! CALLS: enyflx,enyreg,enyshe,enysol,esolan,setvar, eninteract
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| 20 | !
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| 21 | ! -------------------------------------------------
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| 22 |
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| 23 | include 'INCL.H'
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| 24 | double precision teysm, teyel, teyvw, teyhb, teyvr
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| 25 | ! print *,'energy function with ientyp = ',ientyp
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| 26 | esm = 0.d0
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| 27 | teysm = 0.d0
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| 28 | teyel = 0.d0
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| 29 | teyvw = 0.d0
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| 30 | teyhb = 0.d0
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| 31 | teyvr = 0.d0
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| 32 | teysl = 0.d0
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| 33 |
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| 34 | do i = 1,ntlml
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| 35 | eysm=0
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| 36 | eyel=0
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| 37 | eyvr=0
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| 38 | eyhb=0
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| 39 | eyvw=0
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| 40 | eysl=0
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| 41 |
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| 42 | call setvar(i,vlvr) ! set variables & rebuild
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| 43 |
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| 44 | if (ientyp.eq.0.or.ientyp.eq.3) then
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| 45 | esm=esm+enyshe(i)
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| 46 | else if (ientyp.eq.1) then
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| 47 | esm=esm+enyshe(i)
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| 48 | else if (ientyp.eq.2) then
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| 49 | esm=enylun(i)
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| 50 | endif
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| 51 |
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| 52 | teysm = teysm + eysm
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| 53 | teyel = teyel + eyel
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| 54 | teyhb = teyhb + eyhb
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| 55 | teyvr = teyvr + eyvr
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| 56 | if (ientyp.eq.2) then
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| 57 | ! The Lund term stores the hydrophobicity energy in eysl
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| 58 | teysl = teysl + eysl
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| 59 | else
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| 60 | ! .. and the excluded volume term in eyvw, which is calculated once.
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| 61 | teyvw = teyvw + eyvw
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| 62 | endif
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| 63 |
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| 64 | if (ireg.eq.1) eyrg=enyreg(i)
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| 65 |
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| 66 | enddo
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| 67 |
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| 68 | if (ientyp.ne.2) then
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| 69 | ! Don't touch eysl if using Lund potential, as enylun stores
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| 70 | ! its hydrophobicity term there.
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| 71 | if (itysol.gt.0) then
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| 72 | esm=esm+enysol(0)
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| 73 | teysl = teysl+eysl
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| 74 | elseif (itysol.lt.0) then
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| 75 | esm=esm+esolan(0)
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| 76 | else
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| 77 | eysl=0.d0
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| 78 | endif
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| 79 | else
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| 80 | ! Add excluded volume term and save it in eyvw
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| 81 | esm=esm+exvlun(0)
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| 82 | teyvw = teyvw+eyvw
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| 83 | endif
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| 84 |
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| 85 | ! The Abagyan entropic corrections depend on the area exposed to the
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| 86 | ! solvent for each residue. So, this term has to be evaluated after the
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| 87 | ! solvent term.
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| 88 | eyab=0.0
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| 89 | if (ientyp.eq.3) then
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| 90 | do i = 1,ntlml
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| 91 | eyab=eyab+eyabgn(i)
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| 92 | enddo
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| 93 | endif
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| 94 | esm=esm+eyab
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| 95 | ! Partial energies for the entire system. If you need the partial
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| 96 | ! energies for a single molecule call enyinternal.
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| 97 | eysm = teysm
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| 98 | eyel = teyel
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| 99 | eyvw = teyvw
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| 100 | eyhb = teyhb
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| 101 | eyvr = teyvr
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| 102 | eysl = teysl
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| 103 |
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| 104 | if (ientyp.ne.2) then
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| 105 | ! This is temporary. eninteract() does not yet know how to calculate
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| 106 | ! interactions using the Lund potential.
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| 107 | energy = esm + eninteract()
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| 108 | return
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| 109 | endif
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| 110 | energy=esm
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| 111 | return
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| 112 | end
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| 113 |
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| 114 | !c Calculates the internal energy for a single molecule.
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| 115 | ! All the partial energies are thus set to their values for molecule
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| 116 | ! nml.
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| 117 | !
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| 118 | ! @param nml the ID of the molecule
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| 119 | ! @return internal energy of a single molecule
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| 120 | !
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| 121 | ! @author Jan H. Meinke <j.meinke@fz-juelich.de>
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| 122 | real*8 function enyinternal(nml)
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| 123 |
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| 124 | !f2py intent(in) nml
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| 125 |
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| 126 | include 'INCL.H'
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| 127 | esm = 0.d0
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| 128 |
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| 129 | call setvar(nml,vlvr)
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| 130 |
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| 131 | if (ientyp.eq.0.or.ientyp.eq.3) then
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| 132 | esm=esm+enyshe(nml)
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| 133 | else if (ientyp.eq.1) then
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| 134 | esm=esm+enyflx(nml)
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| 135 | else if (ientyp.eq.2) then
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| 136 | esm=esm+enylun(nml)
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| 137 | endif
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| 138 |
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| 139 | if (ireg.eq.1) eyrg=enyreg(nml)
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| 140 |
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| 141 | if (ientyp.ne.2) then
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| 142 | if (itysol.gt.0) then
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| 143 | esm=esm+enysol(nml)
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| 144 | elseif (itysol.lt.0) then
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| 145 | esm=esm+esolan(nml)
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| 146 | else
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| 147 | eysl=0.d0
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| 148 | endif
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| 149 | else
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| 150 | esm=esm+exvlun(nml)
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| 151 | endif
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| 152 | ! The Abagyan entropic corrections depend on the area exposed to the
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| 153 | ! solvent for each residue. So, this term has to be evaluated after the
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| 154 | ! solvent term.
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| 155 | eyab=0.0
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| 156 | if (ientyp.eq.3) then
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| 157 | do i=1,ntlml
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| 158 | eyab=eyab + eyabgn(i)
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| 159 | enddo
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| 160 | endif
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| 161 | esm=esm+eyab
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| 162 |
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| 163 | enyinternal = esm
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| 164 | return
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| 165 | end
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