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
  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       include 'COMMON.TIME1'
  33       double precision evdw,evdw1,evdw2,evdw2_14,ees,eel_loc,
  34      & eello_turn3,eello_turn4,edfadis,estr,ehpb,ebe,ethetacnstr,
  35      & escloc,etors,edihcnstr,etors_d,esccor,ecorr,ecorr5,ecorr6,eturn6,
  36      & eliptran,Eafmforce,Etube,
  37      & esaxs_constr,ehomology_constr,edfator,edfanei,edfabet
  38       integer i,n_corr,n_corr1
  39 c      write(iout,'(a,i2)')'Calling etotal_long ipot=',ipot
  40 #ifdef TIMING_ENE
  41       double precision time01
  42 #endif
  43       if (modecalc.eq.12.or.modecalc.eq.14) then
  44 #ifdef MPI
  45 c        if (fg_rank.eq.0) call int_from_cart1(.false.)
  46 #else
  47         call int_from_cart1(.false.)
  48 #endif
  49       endif
  50 #ifdef MPI
  51       edfadis=0.0d0
  52       edfator=0.0d0
  53       edfanei=0.0d0
  54       edfabet=0.0d0
  55       ehomology_constr=0.0d0
  56       Uconst=0.0d0
  57       Uconst_back=0.0d0
  58 c      write(iout,*) "ETOTAL_LONG Processor",fg_rank,
  59 c     & " absolute rank",myrank," nfgtasks",nfgtasks
  60 c      call flush(iout)
  61       if (nfgtasks.gt.1) then
  62         time00=MPI_Wtime()
  63 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
  64         if (fg_rank.eq.0) then
  65           call MPI_Bcast(3,1,MPI_INTEGER,king,FG_COMM,IERROR)
  66 c          write (iout,*) "Processor",myrank," BROADCAST iorder"
  67 c          call flush(iout)
  68 C FG master sets up the WEIGHTS_ array which will be broadcast to the
  69 C FG slaves as WEIGHTS array.
  70           weights_(1)=wsc
  71           weights_(2)=wscp
  72           weights_(3)=welec
  73           weights_(4)=wcorr
  74           weights_(5)=wcorr5
  75           weights_(6)=wcorr6
  76           weights_(7)=wel_loc
  77           weights_(8)=wturn3
  78           weights_(9)=wturn4
  79           weights_(10)=wturn6
  80           weights_(11)=wang
  81           weights_(12)=wscloc
  82           weights_(13)=wtor
  83           weights_(14)=wtor_d
  84           weights_(15)=wstrain
  85           weights_(16)=wvdwpp
  86           weights_(17)=wbond
  87           weights_(18)=scal14
  88           weights_(21)=wsccor
  89           weights_(22)=wliptran
  90           weights_(25)=wtube
  91           weights_(26)=wsaxs
  92           weights_(28)=wdfa_dist
  93           weights_(29)=wdfa_tor
  94           weights_(30)=wdfa_nei
  95           weights_(31)=wdfa_beta
  96 C FG Master broadcasts the WEIGHTS_ array
  97           call MPI_Bcast(weights_(1),n_ene,
  98      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
  99         else
 100 C FG slaves receive the WEIGHTS array
 101           call MPI_Bcast(weights(1),n_ene,
 102      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
 103           wsc=weights(1)
 104           wscp=weights(2)
 105           welec=weights(3)
 106           wcorr=weights(4)
 107           wcorr5=weights(5)
 108           wcorr6=weights(6)
 109           wel_loc=weights(7)
 110           wturn3=weights(8)
 111           wturn4=weights(9)
 112           wturn6=weights(10)
 113           wang=weights(11)
 114           wscloc=weights(12)
 115           wtor=weights(13)
 116           wtor_d=weights(14)
 117           wstrain=weights(15)
 118           wvdwpp=weights(16)
 119           wbond=weights(17)
 120           scal14=weights(18)
 121           wsccor=weights(21)
 122           wliptran=weights(22)
 123           wtube=weights(25)
 124           wsaxs=weights(26)
 125           wdfa_dist=weights(28)
 126           wdfa_tor=weights(29)
 127           wdfa_nei=weights(30)
 128           wdfa_beta=weights(31)
 129         endif
 130         call MPI_Bcast(dc(1,1),6*nres,MPI_DOUBLE_PRECISION,
 131      &    king,FG_COMM,IERR)
 132          time_Bcast=time_Bcast+MPI_Wtime()-time00
 133          time_Bcastw=time_Bcastw+MPI_Wtime()-time00
 134 c        call chainbuild_cart
 135 c        call int_from_cart1(.false.)
 136       endif
 137 c      write (iout,*) 'Processor',myrank,
 138 c     &  ' calling etotal_short ipot=',ipot
 139 c      call flush(iout)
 140 c      print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
 141       if (nfgtasks.gt.1) then
 142         call MPI_Bcast(itime_mat,1,MPI_INT,king,FG_COMM,IERROR)
 143       endif
 144       if (mod(itime_mat,imatupdate).eq.0) then
 145 #ifdef TIMING_ENE
 146         time01=MPI_Wtime()
 147 #endif
 148         call make_SCp_inter_list_RESPA
 149         call make_SCSC_inter_list_RESPA
 150         call make_pp_inter_list
 151         call make_pp_vdw_inter_list_RESPA
 152 #ifdef TIMING_ENE
 153         time_list=time_list+MPI_Wtime()-time01
 154 #endif
 155       endif
 156 #endif
 157 cd    print *,'nnt=',nnt,' nct=',nct
 158 C
 159 C Compute the side-chain and electrostatic interaction energy
 160 C
 161 #ifdef TIMING_ENE
 162       time01=MPI_Wtime()
 163 #endif
 164       goto (101,102,103,104,105,106) ipot
 165 C Lennard-Jones potential.
 166   101 call elj_long(evdw)
 167 cd    print '(a)','Exit ELJ'
 168       goto 107
 169 C Lennard-Jones-Kihara potential (shifted).
 170   102 call eljk_long(evdw)
 171       goto 107
 172 C Berne-Pechukas potential (dilated LJ, angular dependence).
 173   103 call ebp_long(evdw)
 174       goto 107
 175 C Gay-Berne potential (shifted LJ, angular dependence).
 176   104 call egb_long(evdw)
 177       goto 107
 178 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
 179   105 call egbv_long(evdw)
 180       goto 107
 181 C Soft-sphere potential
 182   106 call e_softsphere(evdw)
 183 C
 184 C Calculate electrostatic (H-bonding) energy of the main chain.
 185 C
 186   107 continue
 187 #ifdef TIMING_ENE
 188       time_evdw_long=time_evdw_long+MPI_Wtime()-time01
 189 #endif
 190 #ifdef TIMING
 191       time01=MPI_Wtime()
 192 #endif
 193       call vec_and_deriv
 194 #ifdef TIMING
 195       time_vec=time_vec+MPI_Wtime()-time01
 196 #endif
 197 c      write (iout,*) "etotal_long: shield_mode",shield_mode
 198 #ifdef TIMING_ENE
 199       time01=MPI_Wtime()
 200 #endif
 201       if (shield_mode.eq.1) then
 202        call set_shield_fac
 203       else if  (shield_mode.eq.2) then
 204        call set_shield_fac2
 205       endif
 206
 207       if (ipot.lt.6) then
 208 #ifdef SPLITELE
 209          if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
 210      &       wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
 211      &       .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
 212      &       .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
 213 #else
 214          if (welec.gt.0d0.or.wel_loc.gt.0d0.or.
 215      &       wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
 216      &       .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
 217      &       .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
 218 #endif
 219            call eelec_scale(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
 220          else
 221             ees=0
 222             evdw1=0
 223             eel_loc=0
 224             eello_turn3=0
 225             eello_turn4=0
 226          endif
 227       else
 228 c        write (iout,*) "Soft-spheer ELEC potential"
 229         call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
 230      &   eello_turn4)
 231       endif
 232 #ifdef TIMING_ENE
 233       time_eelec_long=time_eelec_long+MPI_Wtime()-time01
 234 #endif
 235 C
 236 C Calculate excluded-volume interaction energy between peptide groups
 237 C and side chains.
 238 C
 239 #ifdef TIMING_ENE
 240       time01=MPI_Wtime()
 241 #endif
 242       if (ipot.lt.6) then
 243        if(wscp.gt.0d0) then
 244         call escp_long(evdw2,evdw2_14)
 245        else
 246         evdw2=0
 247         evdw2_14=0
 248        endif
 249       else
 250         call escp_soft_sphere(evdw2,evdw2_14)
 251       endif
 252 #ifdef TIMING_ENE
 253       time_escp_long=time_escp_long+MPI_Wtime()-time01
 254 #endif
 255 #ifdef FOURBODY
 256 C
 257 C 12/1/95 Multi-body terms
 258 C
 259       n_corr=0
 260       n_corr1=0
 261       if ((wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
 262      &    .or. wturn6.gt.0.0d0) .and. ipot.lt.6) then
 263          call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
 264 c         write (2,*) 'n_corr=',n_corr,' n_corr1=',n_corr1,
 265 c     &" ecorr",ecorr," ecorr5",ecorr5," ecorr6",ecorr6," eturn6",eturn6
 266       else
 267          ecorr=0.0d0
 268          ecorr5=0.0d0
 269          ecorr6=0.0d0
 270          eturn6=0.0d0
 271       endif
 272       if ((wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) .and. ipot.lt.6) then
 273          call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
 274       else
 275          ecorr=0.0d0
 276          ecorr5=0.0d0
 277          ecorr6=0.0d0
 278          eturn6=0.0d0
 279       endif
 280 #else
 281          ecorr=0.0d0
 282          ecorr5=0.0d0
 283          ecorr6=0.0d0
 284          eturn6=0.0d0
 285 #endif
 286 C
 287 C If performing constraint dynamics, call the constraint energy
 288 C  after the equilibration time
 289       if(usampl.and.totT.gt.eq_time) then
 290          call EconstrQ
 291          if (loc_qlike) then
 292            call Econstr_back_qlike
 293          else
 294            call Econstr_back
 295          endif
 296       else
 297          Uconst=0.0d0
 298          Uconst_back=0.0d0
 299       endif
 300 C
 301 C Sum the energies
 302 C
 303       do i=1,n_ene
 304         energia(i)=0.0d0
 305       enddo
 306       energia(1)=evdw
 307 #ifdef SCP14
 308       energia(2)=evdw2-evdw2_14
 309       energia(18)=evdw2_14
 310 #else
 311       energia(2)=evdw2
 312       energia(18)=0.0d0
 313 #endif
 314 #ifdef SPLITELE
 315       energia(3)=ees
 316       energia(16)=evdw1
 317 #else
 318       energia(3)=ees+evdw1
 319       energia(16)=0.0d0
 320 #endif
 321       energia(4)=ecorr
 322       energia(5)=ecorr5
 323       energia(6)=ecorr6
 324       energia(7)=eel_loc
 325       energia(8)=eello_turn3
 326       energia(9)=eello_turn4
 327       energia(10)=eturn6
 328       energia(20)=Uconst+Uconst_back
 329       energia(27)=ehomology_constr
 330       energia(28)=edfadis
 331       energia(29)=edfator
 332       energia(30)=edfanei
 333       energia(31)=edfabet
 334       call sum_energy(energia,.true.)
 335 c      write (iout,*) "Exit ETOTAL_LONG"
 336 c      call flush(iout)
 337       return
 338       end
 339 c------------------------------------------------------------------------------
 340       subroutine etotal_short(energia)
 341       implicit real*8 (a-h,o-z)
 342       include 'DIMENSIONS'
 343 c
 344 c Compute the short-range fast-varying contributions to the energy
 345 c
 346 #ifndef ISNAN
 347       external proc_proc
 348 #ifdef WINPGI
 349 cMS$ATTRIBUTES C ::  proc_proc
 350 #endif
 351 #endif
 352 #ifdef MPI
 353       include "mpif.h"
 354       double precision weights_(n_ene)
 355       double precision time00
 356       integer ierror,ierr
 357 #endif
 358       include 'COMMON.SETUP'
 359       include 'COMMON.IOUNITS'
 360       double precision energia(0:n_ene)
 361       include 'COMMON.FFIELD'
 362       include 'COMMON.DERIV'
 363       include 'COMMON.INTERACT'
 364       include 'COMMON.SBRIDGE'
 365       include 'COMMON.CHAIN'
 366       include 'COMMON.VAR'
 367       include 'COMMON.LOCAL'
 368       include 'COMMON.CONTROL'
 369       include 'COMMON.SAXS'
 370       include 'COMMON.TORCNSTR'
 371       include 'COMMON.TIME1'
 372       double precision evdw,evdw1,evdw2,evdw2_14,ees,eel_loc,
 373      & eello_turn3,eello_turn4,edfadis,estr,ehpb,ebe,ethetacnstr,
 374      & escloc,etors,edihcnstr,etors_d,esccor,ecorr,ecorr5,ecorr6,eturn6,
 375      & eliptran,Eafmforce,Etube,
 376      & esaxs_constr,ehomology_constr,edfator,edfanei,edfabet
 377       integer i,n_corr,n_corr1
 378 #ifdef TIMING_ENE
 379       double precision time01
 380 #endif
 381 c      write(iout,'(a,i2)')'Calling etotal_short ipot=',ipot
 382 c      call flush(iout)
 383       if (modecalc.eq.12.or.modecalc.eq.14) then
 384 #ifdef MPI
 385         if (fg_rank.eq.0) call int_from_cart1(.false.)
 386 #else
 387         call int_from_cart1(.false.)
 388 #endif
 389       endif
 390 #ifdef MPI
 391 #ifndef DFA
 392       edfadis=0.0d0
 393       edfator=0.0d0
 394       edfanei=0.0d0
 395       edfabet=0.0d0
 396 #endif
 397       evdw=0.0d0
 398       ees=0.0d0
 399       evdw1=0.0d0
 400       eel_loc=0.0d0
 401       eello_turn3=0.0d0
 402       eello_turn4=0.0d0
 403       evdw2=0
 404       evdw2_14=0
 405       ecorr=0.0d0
 406       ecorr5=0.0d0
 407       ecorr6=0.0d0
 408       eturn6=0.0d0
 409 c      write(iout,*) "ETOTAL_SHORT Processor",fg_rank,
 410 c     & " absolute rank",myrank," nfgtasks",nfgtasks
 411 c      call flush(iout)
 412       if (nfgtasks.gt.1) then
 413         time00=MPI_Wtime()
 414 C FG slaves call the following matching MPI_Bcast in ERGASTULUM
 415         if (fg_rank.eq.0) then
 416           call MPI_Bcast(2,1,MPI_INTEGER,king,FG_COMM,IERROR)
 417 c          write (iout,*) "Processor",myrank," BROADCAST iorder"
 418 c          call flush(iout)
 419 C FG master sets up the WEIGHTS_ array which will be broadcast to the
 420 C FG slaves as WEIGHTS array.
 421           weights_(1)=wsc
 422           weights_(2)=wscp
 423           weights_(3)=welec
 424           weights_(4)=wcorr
 425           weights_(5)=wcorr5
 426           weights_(6)=wcorr6
 427           weights_(7)=wel_loc
 428           weights_(8)=wturn3
 429           weights_(9)=wturn4
 430           weights_(10)=wturn6
 431           weights_(11)=wang
 432           weights_(12)=wscloc
 433           weights_(13)=wtor
 434           weights_(14)=wtor_d
 435           weights_(15)=wstrain
 436           weights_(16)=wvdwpp
 437           weights_(17)=wbond
 438           weights_(18)=scal14
 439           weights_(21)=wsccor
 440           weights_(26)=wsaxs
 441           weights_(29)=wdfa_tor
 442           weights_(30)=wdfa_nei
 443           weights_(31)=wdfa_beta
 444 C FG Master broadcasts the WEIGHTS_ array
 445           call MPI_Bcast(weights_(1),n_ene,
 446      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
 447         else
 448 C FG slaves receive the WEIGHTS array
 449           call MPI_Bcast(weights(1),n_ene,
 450      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
 451           wsc=weights(1)
 452           wscp=weights(2)
 453           welec=weights(3)
 454           wcorr=weights(4)
 455           wcorr5=weights(5)
 456           wcorr6=weights(6)
 457           wel_loc=weights(7)
 458           wturn3=weights(8)
 459           wturn4=weights(9)
 460           wturn6=weights(10)
 461           wang=weights(11)
 462           wscloc=weights(12)
 463           wtor=weights(13)
 464           wtor_d=weights(14)
 465           wstrain=weights(15)
 466           wvdwpp=weights(16)
 467           wbond=weights(17)
 468           scal14=weights(18)
 469           wsccor=weights(21)
 470           wsaxs=weights(26)
 471         endif
 472 c        write (iout,*),"Processor",myrank," BROADCAST weights"
 473         call MPI_Bcast(c(1,1),6*nres,MPI_DOUBLE_PRECISION,
 474      &    king,FG_COMM,IERR)
 475 c        write (iout,*) "Processor",myrank," BROADCAST c"
 476         call MPI_Bcast(dc(1,1),6*nres,MPI_DOUBLE_PRECISION,
 477      &    king,FG_COMM,IERR)
 478 c        write (iout,*) "Processor",myrank," BROADCAST dc"
 479         call MPI_Bcast(dc_norm(1,1),6*nres,MPI_DOUBLE_PRECISION,
 480      &    king,FG_COMM,IERR)
 481 c        write (iout,*) "Processor",myrank," BROADCAST dc_norm"
 482         call MPI_Bcast(theta(1),nres,MPI_DOUBLE_PRECISION,
 483      &    king,FG_COMM,IERR)
 484 c        write (iout,*) "Processor",myrank," BROADCAST theta"
 485         call MPI_Bcast(phi(1),nres,MPI_DOUBLE_PRECISION,
 486      &    king,FG_COMM,IERR)
 487 c        write (iout,*) "Processor",myrank," BROADCAST phi"
 488         call MPI_Bcast(alph(1),nres,MPI_DOUBLE_PRECISION,
 489      &    king,FG_COMM,IERR)
 490 c        write (iout,*) "Processor",myrank," BROADCAST alph"
 491         call MPI_Bcast(omeg(1),nres,MPI_DOUBLE_PRECISION,
 492      &    king,FG_COMM,IERR)
 493 c        write (iout,*) "Processor",myrank," BROADCAST omeg"
 494         call MPI_Bcast(vbld(1),2*nres,MPI_DOUBLE_PRECISION,
 495      &    king,FG_COMM,IERR)
 496 c        write (iout,*) "Processor",myrank," BROADCAST vbld"
 497         call MPI_Bcast(vbld_inv(1),2*nres,MPI_DOUBLE_PRECISION,
 498      &    king,FG_COMM,IERR)
 499          time_Bcast=time_Bcast+MPI_Wtime()-time00
 500 c        write (iout,*) "Processor",myrank," BROADCAST vbld_inv"
 501       endif
 502 c      write (iout,*) 'Processor',myrank,
 503 c     &  ' calling etotal_short ipot=',ipot
 504 c      call flush(iout)
 505 c      print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
 506 #endif
 507 c      call int_from_cart1(.false.)
 508 C
 509 C Compute the side-chain and electrostatic interaction energy
 510 C
 511 #ifdef TIMING_ENE
 512       time01=MPI_Wtime()
 513 #endif
 514       goto (101,102,103,104,105,106) ipot
 515 C Lennard-Jones potential.
 516   101 call elj_short(evdw)
 517 cd    print '(a)','Exit ELJ'
 518       goto 107
 519 C Lennard-Jones-Kihara potential (shifted).
 520   102 call eljk_short(evdw)
 521       goto 107
 522 C Berne-Pechukas potential (dilated LJ, angular dependence).
 523   103 call ebp_short(evdw)
 524       goto 107
 525 C Gay-Berne potential (shifted LJ, angular dependence).
 526   104 call egb_short(evdw)
 527       goto 107
 528 C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
 529   105 call egbv_short(evdw)
 530       goto 107
 531 C Soft-sphere potential - already dealt with in the long-range part
 532   106 evdw=0.0d0
 533 c  106 call e_softsphere_short(evdw)
 534 C
 535 C Calculate electrostatic (H-bonding) energy of the main chain.
 536 C
 537   107 continue
 538 #ifdef TIMING_ENE
 539       time_evdw_short=time_evdw_short+MPI_Wtime()-time01
 540 #endif
 541 c
 542 c Calculate the short-range part of Evdwpp
 543 c
 544 #ifdef TIMING_ENE
 545       time01=MPI_Wtime()
 546 #endif
 547       call evdwpp_short(evdw1)
 548 #ifdef TIMING_ENE
 549       time_eelec_short=time_eelec_short+MPI_Wtime()-time01
 550 #endif
 551 c
 552 c Calculate the short-range part of ESCp
 553 c
 554 #ifdef TIMING_ENE
 555       time01=MPI_Wtime()
 556 #endif
 557       if (ipot.lt.6) then
 558         call escp_short(evdw2,evdw2_14)
 559       endif
 560 #ifdef TIMING_ENE
 561       time_escp_short=time_escp_short+MPI_Wtime()-time01
 562 #endif
 563 c
 564 c Calculate the bond-stretching energy
 565 c
 566       call ebond(estr)
 567 C
 568 C Calculate the disulfide-bridge and other energy and the contributions
 569 C from other distance constraints.
 570       call edis(ehpb)
 571 C
 572 C Calculate the virtual-bond-angle energy.
 573 C
 574       if (wang.gt.0d0) then
 575        if (tor_mode.eq.0) then
 576          call ebend(ebe)
 577        else
 578 C ebend kcc is Kubo cumulant clustered rigorous attemp to derive the
 579 C energy function
 580          call ebend_kcc(ebe)
 581        endif
 582       else
 583         ebe=0.0d0
 584       endif
 585       ethetacnstr=0.0d0
 586       if (with_theta_constr) call etheta_constr(ethetacnstr)
 587 C
 588 C Calculate the SC local energy.
 589 C
 590 #ifdef TIMING
 591       time01=MPI_Wtime()
 592 #endif
 593       call vec_and_deriv
 594 #ifdef TIMING
 595       time_vec=time_vec+MPI_Wtime()-time01
 596 #endif
 597       call esc(escloc)
 598 C
 599 C Calculate the virtual-bond torsional energy.
 600 C
 601       if (wtor.gt.0.0d0) then
 602          if (tor_mode.eq.0) then
 603            call etor(etors)
 604          else
 605 C etor kcc is Kubo cumulant clustered rigorous attemp to derive the
 606 C energy function
 607            call etor_kcc(etors)
 608          endif
 609       else
 610         etors=0.0d0
 611       endif
 612       edihcnstr=0.0d0
 613 c Lipid transfer
 614       if (wliptran.gt.0) then
 615         call Eliptransfer(eliptran)
 616       else
 617         eliptran=0.0d0
 618       endif
 619       if (AFMlog.gt.0) then
 620         call AFMforce(Eafmforce)
 621       else if (selfguide.gt.0) then
 622         call AFMvel(Eafmforce)
 623       else
 624         Eafmforce=0.0d0
 625       endif
 626       if (TUBElog.eq.1) then
 627 C      print *,"just before call"
 628         call calctube(Etube)
 629       elseif (TUBElog.eq.2) then
 630         call calctube2(Etube)
 631       else
 632         Etube=0.0d0
 633       endif
 634
 635       if (ndih_constr.gt.0) call etor_constr(edihcnstr)
 636 c      print *,"Processor",myrank," computed Utor"
 637 C
 638 C 6/23/01 Calculate double-torsional energy
 639 C
 640       if ((wtor_d.gt.0.0d0).and.(tor_mode.eq.0)) then
 641         call etor_d(etors_d)
 642       else
 643         etors_d=0
 644       endif
 645 c
 646 c Homology restraints
 647 c
 648       if (constr_homology.ge.1) then
 649         call e_modeller(ehomology_constr)
 650       else
 651         ehomology_constr=0.0d0
 652       endif
 653 #ifdef DFA
 654 C     BARTEK for dfa test!
 655       if (wdfa_dist.gt.0) then
 656          call edfad(edfadis)
 657       else
 658          edfadis=0.0
 659       endif
 660 c      print*, 'edfad is finished!', edfadis
 661       if (wdfa_tor.gt.0) then
 662          call edfat(edfator)
 663       else
 664          edfator=0.0
 665       endif
 666 c      print*, 'edfat is finished!', edfator
 667       if (wdfa_nei.gt.0) then
 668          call edfan(edfanei)
 669       else
 670          edfanei=0.0
 671       endif
 672 c      print*, 'edfan is finished!', edfanei
 673       if (wdfa_beta.gt.0) then
 674          call edfab(edfabet)
 675       else
 676          edfabet=0.0
 677       endif
 678 c      print*, 'edfab is finished!', edfabet
 679 #endif
 680 C
 681 C 21/5/07 Calculate local sicdechain correlation energy
 682 C
 683       if (wsccor.gt.0.0d0) then
 684         call eback_sc_corr(esccor)
 685       else
 686         esccor=0.0d0
 687       endif
 688 c      write (iout,*) "nsaxs",nsaxs," saxs_mode",saxs_mode
 689       if (nsaxs.gt.0 .and. saxs_mode.eq.0) then
 690         call e_saxs(Esaxs_constr)
 691 c        write (iout,*) "From Esaxs: Esaxs_constr",Esaxs_constr
 692       else if (nsaxs.gt.0 .and. saxs_mode.gt.0) then
 693         call e_saxsC(Esaxs_constr)
 694 c        write (iout,*) "From EsaxsC: Esaxs_constr",Esaxs_constr
 695       else
 696         Esaxs_constr = 0.0d0
 697       endif
 698 C
 699 C Put energy components into an array
 700 C
 701       do i=1,n_ene
 702         energia(i)=0.0d0
 703       enddo
 704       energia(1)=evdw
 705 #ifdef SCP14
 706       energia(2)=evdw2-evdw2_14
 707       energia(18)=evdw2_14
 708 #else
 709       energia(2)=evdw2
 710       energia(18)=0.0d0
 711 #endif
 712 #ifdef SPLITELE
 713       energia(3)=ees
 714       energia(16)=evdw1
 715 #else
 716       energia(3)=ees+evdw1
 717       energia(16)=0.0d0
 718 #endif
 719       energia(4)=ecorr
 720       energia(5)=ecorr5
 721       energia(6)=ecorr6
 722       energia(7)=eel_loc
 723       energia(8)=eello_turn3
 724       energia(9)=eello_turn4
 725       energia(10)=eturn6
 726       energia(11)=ebe
 727       energia(12)=escloc
 728       energia(13)=etors
 729       energia(14)=etors_d
 730       energia(15)=ehpb
 731       energia(17)=estr
 732       energia(19)=edihcnstr
 733       energia(21)=esccor
 734       energia(22)=eliptran
 735       energia(24)=ethetacnstr
 736       energia(25)=Etube
 737       energia(26)=Esaxs_constr
 738       energia(27)=ehomology_constr
 739       energia(28)=edfadis
 740       energia(29)=edfator
 741       energia(30)=edfanei
 742       energia(31)=edfabet
 743 c      write (iout,*) "ETOTAL_SHORT before SUM_ENERGY"
 744 c      call flush(iout)
 745       call sum_energy(energia,.true.)
 746 c      write (iout,*) "Exit ETOTAL_SHORT"
 747 c      call flush(iout)
 748       return
 749       end