source/unres/src_MD/old_F/energy_split.F.org-1

   1       subroutine etotal_long(energia)
   2       implicit real*8 (a-h,o-z)
   3       include 'DIMENSIONS'
   4 c
   5 c Compute the long-range slow-varying contributions to the energy
   6 c
   7 #ifndef ISNAN
   8       external proc_proc
   9 #ifdef WINPGI
  10 cMS$ATTRIBUTES C ::  proc_proc
  11 #endif
  12 #endif
  13
  14       include 'COMMON.IOUNITS'
  15       double precision energia(0:n_ene),energia1(0:n_ene+1)
  16       include 'COMMON.FFIELD'
  17       include 'COMMON.DERIV'
  18       include 'COMMON.INTERACT'
  19       include 'COMMON.SBRIDGE'
  20       include 'COMMON.CHAIN'
  21       include 'COMMON.VAR'
  22       include 'COMMON.MD'
  23 c
  24 c Zero out energy components
  25 c
  26       evdw=0.0d0
  27       evdw2=0.0d0
  28       evdw2_14=0.0d0
  29       ees=0.0d0
  30       evdw1=0.0d0
  31       ecorr=0.0d0
  32       ecorr5=0.0d0
  33       ecorr6=0.0d0
  34       eel_loc=0.0d0
  35       eello_turn3=0.0d0
  36       eello_turn4=0.0d0
  37       eturn6=0.0d0
  38       ebe=0.0d0
  39       escloc=0.0d0
  40       etors=0.0d0
  41       etors_d=0.0d0
  42       ehpb=0.0d0
  43       edihcnstr=0.0d0
  44       estr=0.0d0
  45       esccor=0.0d0
  46
  47       call int_from_cart1(.false.)
  48 cd    print '(a,i2)','Calling etotal ipot=',ipot
  49 cd    print *,'nnt=',nnt,' nct=',nct
  50 C
  51 C Compute the side-chain and electrostatic interaction energy
  52 C
  53       goto (101,102,103,104,105,106) ipot
  54 C Lennard-Jones potential.
  55   101 call elj(evdw)
  56 cd    print '(a)','Exit ELJ'
  57       goto 107
  58 C Lennard-Jones-Kihara potential (shifted).
  59   102 call eljk(evdw)
  60       goto 107
  61 C Berne-Pechukas potential (dilated LJ, angular dependence).
  62   103 call ebp(evdw)
  63       goto 107
  64 C Gay-Berne potential (shifted LJ, angular dependence).
  65   104 call egb(evdw)
  66       goto 107
  67 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
  68   105 call egbv(evdw)
  69       goto 107
  70 C Soft-sphere potential
  71   106 call e_softsphere(evdw)
  72 C
  73 C Calculate electrostatic (H-bonding) energy of the main chain.
  74 C
  75   107 continue
  76 c      print *,"Processor",myrank," computed USCSC"
  77       call vec_and_deriv
  78 c      print *,"Processor",myrank," left VEC_AND_DERIV"
  79       if (ipot.lt.6) then
  80 #ifdef SPLITELE
  81          if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
  82      &       wturn3.gt.0d0.or.wturn4.gt.0d0) then
  83 #else
  84          if (welec.gt.0d0.or.wel_loc.gt.0d0.or.
  85      &       wturn3.gt.0d0.or.wturn4.gt.0d0) then
  86 #endif
  87             call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
  88          else
  89             ees=0
  90             evdw1=0
  91             eel_loc=0
  92             eello_turn3=0
  93             eello_turn4=0
  94          endif
  95       else
  96 c        write (iout,*) "Soft-spheer ELEC potential"
  97         call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
  98      &   eello_turn4)
  99       endif
 100 C
 101 C Calculate excluded-volume interaction energy between peptide groups
 102 C and side chains.
 103 C
 104       if (ipot.lt.6) then
 105       call escp(evdw2,evdw2_14)
 106       else
 107 c        write (iout,*) "Soft-sphere SCP potential"
 108         call escp_soft_sphere(evdw2,evdw2_14)
 109       endif
 110 C
 111 C 12/1/95 Multi-body terms
 112 C
 113       n_corr=0
 114       n_corr1=0
 115       if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
 116      &    .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then
 117          call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
 118 c         write (2,*) 'n_corr=',n_corr,' n_corr1=',n_corr1,
 119 c     &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
 120       else
 121          ecorr=0.0d0
 122          ecorr5=0.0d0
 123          ecorr6=0.0d0
 124          eturn6=0.0d0
 125       endif
 126       if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
 127          call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
 128       endif
 129 #ifndef CRYST_THET
 130 C
 131 C Calculate the virtual-bond-angle energy.
 132 C
 133 c      call ebend(ebe)
 134 #endif
 135 C
 136 C Calculate the SC local energy.
 137 C
 138 #ifndef CRYST_SC
 139 c      call esc(escloc)
 140 #endif
 141 #ifndef CRYST_TOR
 142 C
 143 C Calculate the virtual-bond torsional energy.
 144 C
 145       call etor(etors,edihcnstr)
 146 #endif
 147 C
 148 C 6/23/01 Calculate double-torsional energy
 149 C
 150       call etor_d(etors_d)
 151 C
 152 C Sum the energies
 153 C
 154       if (wsccor.gt.0.0d0) then
 155         call eback_sc_corr(esccor)
 156       else
 157         esccor=0.0d0
 158       endif
 159 C
 160 C If performing constraint dynamics, call the constraint energy
 161 C  after the equilibration time
 162       if(usampl.and.totT.gt.eq_time) then
 163          call EconstrQ
 164          call Econstr_back
 165       else
 166          Uconst=0.0d0
 167          Uconst_back=0.0d0
 168       endif
 169 c      print *,"Processor",myrank," computed Uconstr"
 170 c
 171 C Sum the energies
 172 C
 173       energia(1)=evdw
 174 #ifdef SCP14
 175       energia(2)=evdw2-evdw2_14
 176       energia(18)=evdw2_14
 177 #else
 178       energia(2)=evdw2
 179       energia(18)=0.0d0
 180 #endif
 181 #ifdef SPLITELE
 182       energia(3)=ees
 183       energia(16)=evdw1
 184 #else
 185       energia(3)=ees+evdw1
 186       energia(16)=0.0d0
 187 #endif
 188       energia(4)=ecorr
 189       energia(5)=ecorr5
 190       energia(6)=ecorr6
 191       energia(7)=eel_loc
 192       energia(8)=eello_turn3
 193       energia(9)=eello_turn4
 194       energia(10)=eturn6
 195       energia(11)=ebe
 196       energia(12)=escloc
 197       energia(13)=etors
 198       energia(14)=etors_d
 199       energia(15)=ehpb
 200       energia(19)=edihcnstr
 201       energia(17)=estr
 202       energia(20)=Uconst+Uconst_back
 203       energia(21)=esccor
 204       call sum_energy(energia,.true.)
 205       return
 206       end
 207 c------------------------------------------------------------------------------
 208       subroutine etotal_short(energia)
 209       implicit real*8 (a-h,o-z)
 210       include 'DIMENSIONS'
 211 c
 212 c Compute the short-range fast-varying contributions to the energy
 213 c
 214 #ifndef ISNAN
 215       external proc_proc
 216 #ifdef WINPGI
 217 cMS$ATTRIBUTES C ::  proc_proc
 218 #endif
 219 #endif
 220       include 'COMMON.IOUNITS'
 221       double precision energia(0:n_ene)
 222       include 'COMMON.FFIELD'
 223       include 'COMMON.DERIV'
 224       include 'COMMON.INTERACT'
 225       include 'COMMON.SBRIDGE'
 226       include 'COMMON.CHAIN'
 227       include 'COMMON.VAR'
 228 c
 229 c Zero out energy components
 230 c
 231       evdw=0.0d0
 232       evdw2=0.0d0
 233       evdw2_14=0.0d0
 234       ees=0.0d0
 235       evdw1=0.0d0
 236       ecorr=0.0d0
 237       ecorr5=0.0d0
 238       ecorr6=0.0d0
 239       eel_loc=0.0d0
 240       eello_turn3=0.0d0
 241       eello_turn4=0.0d0
 242       eturn6=0.0d0
 243       ebe=0.0d0
 244       escloc=0.0d0
 245       etors=0.0d0
 246       etors_d=0.0d0
 247       ehpb=0.0d0
 248       edihcnstr=0.0d0
 249       estr=0.0d0
 250       esccor=0.0d0
 251
 252       call int_from_cart1(.false.)
 253 c
 254 c Calculate the bond-stretching energy
 255 c
 256       call ebond(estr)
 257 C
 258 C Calculate the disulfide-bridge and other energy and the contributions
 259 C from other distance constraints.
 260       call edis(ehpb)
 261 c#ifdef CRYST_THET
 262 C
 263 C Calculate the virtual-bond-angle energy.
 264 C
 265       call ebend(ebe)
 266 c#endif
 267 C
 268 C Calculate the SC local energy.
 269 C
 270 c#ifdef CRYST_SC
 271       call vec_and_deriv
 272       call esc(escloc)
 273 c#endif
 274 #ifdef CRYST_TOR
 275 C
 276 C Calculate the virtual-bond torsional energy.
 277 C
 278       call etor(etors,edihcnstr)
 279 #endif
 280 c
 281 C Sum the energies
 282 C
 283       energia(1)=evdw
 284 #ifdef SCP14
 285       energia(2)=evdw2-evdw2_14
 286       energia(18)=evdw2_14
 287 #else
 288       energia(2)=evdw2
 289       energia(18)=0.0d0
 290 #endif
 291 #ifdef SPLITELE
 292       energia(3)=ees
 293       energia(16)=evdw1
 294 #else
 295       energia(3)=ees+evdw1
 296       energia(16)=0.0d0
 297 #endif
 298       energia(4)=ecorr
 299       energia(5)=ecorr5
 300       energia(6)=ecorr6
 301       energia(7)=eel_loc
 302       energia(8)=eello_turn3
 303       energia(9)=eello_turn4
 304       energia(10)=eturn6
 305       energia(11)=ebe
 306       energia(12)=escloc
 307       energia(13)=etors
 308       energia(14)=etors_d
 309       energia(15)=ehpb
 310       energia(19)=edihcnstr
 311       energia(17)=estr
 312       energia(20)=Uconst+Uconst_back
 313       energia(21)=esccor
 314       call sum_energy(energia,.true.)
 315       return
 316       end