source/unres/src-HCD-5D/energy_split-sep.F

   1       subroutine etotal_long(energia)
   2       implicit none
   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 #ifdef MPI
  14       include "mpif.h"
  15       double precision weights_(n_ene)
  16       double precision time00,time_Bcast,time_BcastW
  17       integer ierror,ierr
  18 #endif
  19       include 'COMMON.SETUP'
  20       include 'COMMON.IOUNITS'
  21       double precision energia(0:n_ene)
  22       include 'COMMON.FFIELD'
  23       include 'COMMON.DERIV'
  24       include 'COMMON.INTERACT'
  25       include 'COMMON.SBRIDGE'
  26       include 'COMMON.CHAIN'
  27       include 'COMMON.VAR'
  28       include 'COMMON.LOCAL'
  29       include 'COMMON.QRESTR'
  30       include 'COMMON.MD'
  31       include 'COMMON.CONTROL'
  32       double precision evdw,evdw1,evdw2,evdw2_14,ees,eel_loc,
  33      & eello_turn3,eello_turn4,edfadis,estr,ehpb,ebe,ethetacnstr,
  34      & escloc,etors,edihcnstr,etors_d,esccor,ecorr,ecorr5,ecorr6,eturn6,
  35      & eliptran,Eafmforce,Etube,
  36      & esaxs_constr,ehomology_constr,edfator,edfanei,edfabet
  37       integer i,n_corr,n_corr1
  38 c      write(iout,'(a,i2)')'Calling etotal_long ipot=',ipot
  39       if (modecalc.eq.12.or.modecalc.eq.14) then
  40 #ifdef MPI
  41 c        if (fg_rank.eq.0) call int_from_cart1(.false.)
  42 #else
  43         call int_from_cart1(.false.)
  44 #endif
  45       endif
  46 #ifdef MPI
  47 c      write(iout,*) "ETOTAL_LONG Processor",fg_rank,
  48 c     & " absolute rank",myrank," nfgtasks",nfgtasks
  49 c      call flush(iout)
  50       if (nfgtasks.gt.1) then
  51         time00=MPI_Wtime()
  52 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
  53         if (fg_rank.eq.0) then
  54           call MPI_Bcast(3,1,MPI_INTEGER,king,FG_COMM,IERROR)
  55 c          write (iout,*) "Processor",myrank," BROADCAST iorder"
  56 c          call flush(iout)
  57 C FG master sets up the WEIGHTS_ array which will be broadcast to the
  58 C FG slaves as WEIGHTS array.
  59           weights_(1)=wsc
  60           weights_(2)=wscp
  61           weights_(3)=welec
  62           weights_(4)=wcorr
  63           weights_(5)=wcorr5
  64           weights_(6)=wcorr6
  65           weights_(7)=wel_loc
  66           weights_(8)=wturn3
  67           weights_(9)=wturn4
  68           weights_(10)=wturn6
  69           weights_(11)=wang
  70           weights_(12)=wscloc
  71           weights_(13)=wtor
  72           weights_(14)=wtor_d
  73           weights_(15)=wstrain
  74           weights_(16)=wvdwpp
  75           weights_(17)=wbond
  76           weights_(18)=scal14
  77           weights_(21)=wsccor
  78           weights_(22)=wliptran
  79           weights_(25)=wtube
  80           weights_(26)=wsaxs
  81           weights_(28)=wdfa_dist
  82           weights_(29)=wdfa_tor
  83           weights_(30)=wdfa_nei
  84           weights_(31)=wdfa_beta
  85 C FG Master broadcasts the WEIGHTS_ array
  86           call MPI_Bcast(weights_(1),n_ene,
  87      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
  88         else
  89 C FG slaves receive the WEIGHTS array
  90           call MPI_Bcast(weights(1),n_ene,
  91      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
  92           wsc=weights(1)
  93           wscp=weights(2)
  94           welec=weights(3)
  95           wcorr=weights(4)
  96           wcorr5=weights(5)
  97           wcorr6=weights(6)
  98           wel_loc=weights(7)
  99           wturn3=weights(8)
 100           wturn4=weights(9)
 101           wturn6=weights(10)
 102           wang=weights(11)
 103           wscloc=weights(12)
 104           wtor=weights(13)
 105           wtor_d=weights(14)
 106           wstrain=weights(15)
 107           wvdwpp=weights(16)
 108           wbond=weights(17)
 109           scal14=weights(18)
 110           wsccor=weights(21)
 111           wliptran=weights(22)
 112           wtube=weights(25)
 113           wsaxs=weights(26)
 114           wdfa_dist=weights_(28)
 115           wdfa_tor=weights_(29)
 116           wdfa_nei=weights_(30)
 117           wdfa_beta=weights_(31)
 118         endif
 119         call MPI_Bcast(dc(1,1),6*nres,MPI_DOUBLE_PRECISION,
 120      &    king,FG_COMM,IERR)
 121          time_Bcast=time_Bcast+MPI_Wtime()-time00
 122          time_Bcastw=time_Bcastw+MPI_Wtime()-time00
 123 c        call chainbuild_cart
 124 c        call int_from_cart1(.false.)
 125       endif
 126 c      write (iout,*) 'Processor',myrank,
 127 c     &  ' calling etotal_short ipot=',ipot
 128 c      call flush(iout)
 129 c      print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
 130       if (nfgtasks.gt.1) then
 131         call MPI_Bcast(itime_mat,1,MPI_INT,king,FG_COMM,IERROR)
 132       endif
 133       if (mod(itime_mat,imatupdate).eq.0) then
 134         call make_SCp_inter_list
 135         call make_SCSC_inter_list
 136         call make_pp_inter_list
 137         call make_pp_vdw_inter_list
 138       endif
 139 #endif
 140
 141 cd    print *,'nnt=',nnt,' nct=',nct
 142 C
 143 C Compute the side-chain and electrostatic interaction energy
 144 C
 145       goto (101,102,103,104,105,106) ipot
 146 C Lennard-Jones potential.
 147   101 call elj_long(evdw)
 148 cd    print '(a)','Exit ELJ'
 149       goto 107
 150 C Lennard-Jones-Kihara potential (shifted).
 151   102 call eljk_long(evdw)
 152       goto 107
 153 C Berne-Pechukas potential (dilated LJ, angular dependence).
 154   103 call ebp_long(evdw)
 155       goto 107
 156 C Gay-Berne potential (shifted LJ, angular dependence).
 157   104 call egb_long(evdw)
 158       goto 107
 159 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
 160   105 call egbv_long(evdw)
 161       goto 107
 162 C Soft-sphere potential
 163   106 call e_softsphere(evdw)
 164 C
 165 C Calculate electrostatic (H-bonding) energy of the main chain.
 166 C
 167   107 continue
 168       call vec_and_deriv
 169 c      write (iout,*) "etotal_long: shield_mode",shield_mode
 170       if (shield_mode.eq.1) then
 171        call set_shield_fac
 172       else if  (shield_mode.eq.2) then
 173        call set_shield_fac2
 174       endif
 175
 176       if (ipot.lt.6) then
 177 #ifdef SPLITELE
 178          if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
 179      &       wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
 180      &       .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
 181      &       .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
 182 #else
 183          if (welec.gt.0d0.or.wel_loc.gt.0d0.or.
 184      &       wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
 185      &       .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
 186      &       .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
 187 #endif
 188            call eelec_scale(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
 189          else
 190             ees=0
 191             evdw1=0
 192             eel_loc=0
 193             eello_turn3=0
 194             eello_turn4=0
 195          endif
 196       else
 197 c        write (iout,*) "Soft-spheer ELEC potential"
 198         call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
 199      &   eello_turn4)
 200       endif
 201 C
 202 C Calculate excluded-volume interaction energy between peptide groups
 203 C and side chains.
 204 C
 205       if (ipot.lt.6) then
 206        if(wscp.gt.0d0) then
 207         call escp_long(evdw2,evdw2_14)
 208        else
 209         evdw2=0
 210         evdw2_14=0
 211        endif
 212       else
 213         call escp_soft_sphere(evdw2,evdw2_14)
 214       endif
 215 #ifdef FOURBODY
 216 C
 217 C 12/1/95 Multi-body terms
 218 C
 219       n_corr=0
 220       n_corr1=0
 221       if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
 222      &    .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then
 223          call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
 224 c         write (2,*) 'n_corr=',n_corr,' n_corr1=',n_corr1,
 225 c     &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
 226       else
 227          ecorr=0.0d0
 228          ecorr5=0.0d0
 229          ecorr6=0.0d0
 230          eturn6=0.0d0
 231       endif
 232       if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
 233          call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
 234       endif
 235 #endif
 236 C
 237 C If performing constraint dynamics, call the constraint energy
 238 C  after the equilibration time
 239       if(usampl.and.totT.gt.eq_time) then
 240          call EconstrQ
 241          if (loc_qlike) then
 242            call Econstr_back_qlike
 243          else
 244            call Econstr_back
 245          endif
 246       else
 247          Uconst=0.0d0
 248          Uconst_back=0.0d0
 249       endif
 250 C
 251 C Sum the energies
 252 C
 253       do i=1,n_ene
 254         energia(i)=0.0d0
 255       enddo
 256       energia(1)=evdw
 257 #ifdef SCP14
 258       energia(2)=evdw2-evdw2_14
 259       energia(18)=evdw2_14
 260 #else
 261       energia(2)=evdw2
 262       energia(18)=0.0d0
 263 #endif
 264 #ifdef SPLITELE
 265       energia(3)=ees
 266       energia(16)=evdw1
 267 #else
 268       energia(3)=ees+evdw1
 269       energia(16)=0.0d0
 270 #endif
 271       energia(4)=ecorr
 272       energia(5)=ecorr5
 273       energia(6)=ecorr6
 274       energia(7)=eel_loc
 275       energia(8)=eello_turn3
 276       energia(9)=eello_turn4
 277       energia(10)=eturn6
 278       energia(20)=Uconst+Uconst_back
 279       energia(27)=ehomology_constr
 280       energia(28)=edfadis
 281       energia(29)=edfator
 282       energia(30)=edfanei
 283       energia(31)=edfabet
 284       call sum_energy(energia,.true.)
 285 c      write (iout,*) "Exit ETOTAL_LONG"
 286 c      call flush(iout)
 287       return
 288       end
 289 c------------------------------------------------------------------------------
 290       subroutine etotal_short(energia)
 291       implicit real*8 (a-h,o-z)
 292       include 'DIMENSIONS'
 293 c
 294 c Compute the short-range fast-varying contributions to the energy
 295 c
 296 #ifndef ISNAN
 297       external proc_proc
 298 #ifdef WINPGI
 299 cMS$ATTRIBUTES C ::  proc_proc
 300 #endif
 301 #endif
 302 #ifdef MPI
 303       include "mpif.h"
 304       double precision weights_(n_ene)
 305       double precision time00
 306       integer ierror,ierr
 307 #endif
 308       include 'COMMON.SETUP'
 309       include 'COMMON.IOUNITS'
 310       double precision energia(0:n_ene)
 311       include 'COMMON.FFIELD'
 312       include 'COMMON.DERIV'
 313       include 'COMMON.INTERACT'
 314       include 'COMMON.SBRIDGE'
 315       include 'COMMON.CHAIN'
 316       include 'COMMON.VAR'
 317       include 'COMMON.LOCAL'
 318       include 'COMMON.CONTROL'
 319       include 'COMMON.SAXS'
 320       include 'COMMON.TORCNSTR'
 321       double precision evdw,evdw1,evdw2,evdw2_14,ees,eel_loc,
 322      & eello_turn3,eello_turn4,edfadis,estr,ehpb,ebe,ethetacnstr,
 323      & escloc,etors,edihcnstr,etors_d,esccor,ecorr,ecorr5,ecorr6,eturn6,
 324      & eliptran,Eafmforce,Etube,
 325      & esaxs_constr,ehomology_constr,edfator,edfanei,edfabet
 326       integer i,n_corr,n_corr1
 327 c      write(iout,'(a,i2)')'Calling etotal_short ipot=',ipot
 328 c      call flush(iout)
 329       if (modecalc.eq.12.or.modecalc.eq.14) then
 330 #ifdef MPI
 331         if (fg_rank.eq.0) call int_from_cart1(.false.)
 332 #else
 333         call int_from_cart1(.false.)
 334 #endif
 335       endif
 336 #ifdef MPI
 337 #ifndef DFA
 338       edfadis=0.0d0
 339       edfator=0.0d0
 340       edfanei=0.0d0
 341       edfabet=0.0d0
 342 #endif
 343 c      write(iout,*) "ETOTAL_SHORT Processor",fg_rank,
 344 c     & " absolute rank",myrank," nfgtasks",nfgtasks
 345 c      call flush(iout)
 346       if (nfgtasks.gt.1) then
 347         time00=MPI_Wtime()
 348 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
 349         if (fg_rank.eq.0) then
 350           call MPI_Bcast(2,1,MPI_INTEGER,king,FG_COMM,IERROR)
 351 c          write (iout,*) "Processor",myrank," BROADCAST iorder"
 352 c          call flush(iout)
 353 C FG master sets up the WEIGHTS_ array which will be broadcast to the
 354 C FG slaves as WEIGHTS array.
 355           weights_(1)=wsc
 356           weights_(2)=wscp
 357           weights_(3)=welec
 358           weights_(4)=wcorr
 359           weights_(5)=wcorr5
 360           weights_(6)=wcorr6
 361           weights_(7)=wel_loc
 362           weights_(8)=wturn3
 363           weights_(9)=wturn4
 364           weights_(10)=wturn6
 365           weights_(11)=wang
 366           weights_(12)=wscloc
 367           weights_(13)=wtor
 368           weights_(14)=wtor_d
 369           weights_(15)=wstrain
 370           weights_(16)=wvdwpp
 371           weights_(17)=wbond
 372           weights_(18)=scal14
 373           weights_(21)=wsccor
 374           weights_(26)=wsaxs
 375           weights_(29)=wdfa_tor
 376           weights_(30)=wdfa_nei
 377           weights_(31)=wdfa_beta
 378 C FG Master broadcasts the WEIGHTS_ array
 379           call MPI_Bcast(weights_(1),n_ene,
 380      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
 381         else
 382 C FG slaves receive the WEIGHTS array
 383           call MPI_Bcast(weights(1),n_ene,
 384      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
 385           wsc=weights(1)
 386           wscp=weights(2)
 387           welec=weights(3)
 388           wcorr=weights(4)
 389           wcorr5=weights(5)
 390           wcorr6=weights(6)
 391           wel_loc=weights(7)
 392           wturn3=weights(8)
 393           wturn4=weights(9)
 394           wturn6=weights(10)
 395           wang=weights(11)
 396           wscloc=weights(12)
 397           wtor=weights(13)
 398           wtor_d=weights(14)
 399           wstrain=weights(15)
 400           wvdwpp=weights(16)
 401           wbond=weights(17)
 402           scal14=weights(18)
 403           wsccor=weights(21)
 404           wsaxs=weights(26)
 405         endif
 406 c        write (iout,*),"Processor",myrank," BROADCAST weights"
 407         call MPI_Bcast(c(1,1),maxres6,MPI_DOUBLE_PRECISION,
 408      &    king,FG_COMM,IERR)
 409 c        write (iout,*) "Processor",myrank," BROADCAST c"
 410         call MPI_Bcast(dc(1,1),maxres6,MPI_DOUBLE_PRECISION,
 411      &    king,FG_COMM,IERR)
 412 c        write (iout,*) "Processor",myrank," BROADCAST dc"
 413         call MPI_Bcast(dc_norm(1,1),maxres6,MPI_DOUBLE_PRECISION,
 414      &    king,FG_COMM,IERR)
 415 c        write (iout,*) "Processor",myrank," BROADCAST dc_norm"
 416         call MPI_Bcast(theta(1),nres,MPI_DOUBLE_PRECISION,
 417      &    king,FG_COMM,IERR)
 418 c        write (iout,*) "Processor",myrank," BROADCAST theta"
 419         call MPI_Bcast(phi(1),nres,MPI_DOUBLE_PRECISION,
 420      &    king,FG_COMM,IERR)
 421 c        write (iout,*) "Processor",myrank," BROADCAST phi"
 422         call MPI_Bcast(alph(1),nres,MPI_DOUBLE_PRECISION,
 423      &    king,FG_COMM,IERR)
 424 c        write (iout,*) "Processor",myrank," BROADCAST alph"
 425         call MPI_Bcast(omeg(1),nres,MPI_DOUBLE_PRECISION,
 426      &    king,FG_COMM,IERR)
 427 c        write (iout,*) "Processor",myrank," BROADCAST omeg"
 428         call MPI_Bcast(vbld(1),2*nres,MPI_DOUBLE_PRECISION,
 429      &    king,FG_COMM,IERR)
 430 c        write (iout,*) "Processor",myrank," BROADCAST vbld"
 431         call MPI_Bcast(vbld_inv(1),2*nres,MPI_DOUBLE_PRECISION,
 432      &    king,FG_COMM,IERR)
 433          time_Bcast=time_Bcast+MPI_Wtime()-time00
 434 c        write (iout,*) "Processor",myrank," BROADCAST vbld_inv"
 435       endif
 436 c      write (iout,*) 'Processor',myrank,
 437 c     &  ' calling etotal_short ipot=',ipot
 438 c      call flush(iout)
 439 c      print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
 440 #endif
 441 c      call int_from_cart1(.false.)
 442 C
 443 C Compute the side-chain and electrostatic interaction energy
 444 C
 445       goto (101,102,103,104,105,106) ipot
 446 C Lennard-Jones potential.
 447   101 call elj_short(evdw)
 448 cd    print '(a)','Exit ELJ'
 449       goto 107
 450 C Lennard-Jones-Kihara potential (shifted).
 451   102 call eljk_short(evdw)
 452       goto 107
 453 C Berne-Pechukas potential (dilated LJ, angular dependence).
 454   103 call ebp_short(evdw)
 455       goto 107
 456 C Gay-Berne potential (shifted LJ, angular dependence).
 457   104 call egb_short(evdw)
 458       goto 107
 459 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
 460   105 call egbv_short(evdw)
 461       goto 107
 462 C Soft-sphere potential - already dealt with in the long-range part
 463   106 evdw=0.0d0
 464 c  106 call e_softsphere_short(evdw)
 465 C
 466 C Calculate electrostatic (H-bonding) energy of the main chain.
 467 C
 468   107 continue
 469 c
 470 c Calculate the short-range part of Evdwpp
 471 c
 472       call evdwpp_short(evdw1)
 473 c
 474 c Calculate the short-range part of ESCp
 475 c
 476       if (ipot.lt.6) then
 477         call escp_short(evdw2,evdw2_14)
 478       endif
 479 c
 480 c Calculate the bond-stretching energy
 481 c
 482       call ebond(estr)
 483 C
 484 C Calculate the disulfide-bridge and other energy and the contributions
 485 C from other distance constraints.
 486       call edis(ehpb)
 487 C
 488 C Calculate the virtual-bond-angle energy.
 489 C
 490       if (wang.gt.0d0) then
 491        if (tor_mode.eq.0) then
 492          call ebend(ebe)
 493        else
 494 C ebend kcc is Kubo cumulant clustered rigorous attemp to derive the
 495 C energy function
 496          call ebend_kcc(ebe)
 497        endif
 498       else
 499         ebe=0.0d0
 500       endif
 501       ethetacnstr=0.0d0
 502       if (with_theta_constr) call etheta_constr(ethetacnstr)
 503 C
 504 C Calculate the SC local energy.
 505 C
 506       call vec_and_deriv
 507       call esc(escloc)
 508 C
 509 C Calculate the virtual-bond torsional energy.
 510 C
 511       if (wtor.gt.0.0d0) then
 512          if (tor_mode.eq.0) then
 513            call etor(etors)
 514          else
 515 C etor kcc is Kubo cumulant clustered rigorous attemp to derive the
 516 C energy function
 517            call etor_kcc(etors)
 518          endif
 519       else
 520         etors=0.0d0
 521       endif
 522       edihcnstr=0.0d0
 523 c Lipid transfer
 524       if (wliptran.gt.0) then
 525         call Eliptransfer(eliptran)
 526       else
 527         eliptran=0.0d0
 528       endif
 529
 530       if (ndih_constr.gt.0) call etor_constr(edihcnstr)
 531 c      print *,"Processor",myrank," computed Utor"
 532 C
 533 C 6/23/01 Calculate double-torsional energy
 534 C
 535       if ((wtor_d.gt.0.0d0).and.(tor_mode.eq.0)) then
 536         call etor_d(etors_d)
 537       else
 538         etors_d=0
 539       endif
 540 c
 541 c Homology restraints
 542 c
 543       if (constr_homology.ge.1) then
 544         call e_modeller(ehomology_constr)
 545       else
 546         ehomology_constr=0.0d0
 547       endif
 548 #ifdef DFA
 549 C     BARTEK for dfa test!
 550       if (wdfa_dist.gt.0) then
 551          call edfad(edfadis)
 552       else
 553          edfadis=0.0
 554       endif
 555 c      print*, 'edfad is finished!', edfadis
 556       if (wdfa_tor.gt.0) then
 557          call edfat(edfator)
 558       else
 559          edfator=0.0
 560       endif
 561 c      print*, 'edfat is finished!', edfator
 562       if (wdfa_nei.gt.0) then
 563          call edfan(edfanei)
 564       else
 565          edfanei=0.0
 566       endif
 567 c      print*, 'edfan is finished!', edfanei
 568       if (wdfa_beta.gt.0) then
 569          call edfab(edfabet)
 570       else
 571          edfabet=0.0
 572       endif
 573 c      print*, 'edfab is finished!', edfabet
 574 #endif
 575 C
 576 C 21/5/07 Calculate local sicdechain correlation energy
 577 C
 578       if (wsccor.gt.0.0d0) then
 579         call eback_sc_corr(esccor)
 580       else
 581         esccor=0.0d0
 582       endif
 583 c      write (iout,*) "nsaxs",nsaxs," saxs_mode",saxs_mode
 584       if (nsaxs.gt.0 .and. saxs_mode.eq.0) then
 585         call e_saxs(Esaxs_constr)
 586 c        write (iout,*) "From Esaxs: Esaxs_constr",Esaxs_constr
 587       else if (nsaxs.gt.0 .and. saxs_mode.gt.0) then
 588         call e_saxsC(Esaxs_constr)
 589 c        write (iout,*) "From EsaxsC: Esaxs_constr",Esaxs_constr
 590       else
 591         Esaxs_constr = 0.0d0
 592       endif
 593 C
 594 C Put energy components into an array
 595 C
 596       do i=1,n_ene
 597         energia(i)=0.0d0
 598       enddo
 599       energia(1)=evdw
 600 #ifdef SCP14
 601       energia(2)=evdw2-evdw2_14
 602       energia(18)=evdw2_14
 603 #else
 604       energia(2)=evdw2
 605       energia(18)=0.0d0
 606 #endif
 607 #ifdef SPLITELE
 608       energia(3)=ees
 609       energia(16)=evdw1
 610 #else
 611       energia(3)=ees+evdw1
 612       energia(16)=0.0d0
 613 #endif
 614       energia(4)=ecorr
 615       energia(5)=ecorr5
 616       energia(6)=ecorr6
 617       energia(7)=eel_loc
 618       energia(8)=eello_turn3
 619       energia(9)=eello_turn4
 620       energia(10)=eturn6
 621       energia(11)=ebe
 622       energia(12)=escloc
 623       energia(13)=etors
 624       energia(14)=etors_d
 625       energia(15)=ehpb
 626       energia(17)=estr
 627       energia(19)=edihcnstr
 628       energia(21)=esccor
 629       energia(22)=eliptran
 630       energia(24)=ethetacnstr
 631       energia(25)=Etube
 632       energia(26)=Esaxs_constr
 633       energia(27)=ehomology_constr
 634       energia(28)=edfadis
 635       energia(29)=edfator
 636       energia(30)=edfanei
 637       energia(31)=edfabet
 638 c      write (iout,*) "ETOTAL_SHORT before SUM_ENERGY"
 639 c      call flush(iout)
 640       call sum_energy(energia,.true.)
 641 c      write (iout,*) "Exit ETOTAL_SHORT"
 642 c      call flush(iout)
 643       return
 644       end