source/unres/src_MD-DFA-restraints/energy_split-sep.F

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