2 !-----------------------------------------------------------------------------
11 !-----------------------------------------------------------------------------
14 !-----------------------------------------------------------------------------
18 real(kind=8),dimension(:,:,:),allocatable :: t,r !(3,3,maxres)
19 !-----------------------------------------------------------------------------
22 !-----------------------------------------------------------------------------
24 ! Variables (set in init routine) never modified by local_move
26 integer :: init_called
27 logical :: locmove_output
28 real(kind=8) :: min_theta, max_theta
29 real(kind=8) :: dmin2,dmax2
30 real(kind=8) :: flag,small,small2
31 ! Workspace for local_move
33 integer :: a_n,b_n,res_n
34 real(kind=8),dimension(0:7) :: a_ang
35 real(kind=8),dimension(0:3) :: b_ang
36 real(kind=8),dimension(0:11) :: res_ang
37 logical,dimension(0:2,0:7) :: a_tab
38 logical,dimension(0:2,0:3) :: b_tab
39 logical,dimension(0:2,0:2,0:11) :: res_tab
40 !-----------------------------------------------------------------------------
41 ! integer,dimension(:),allocatable :: itype_pdb !(maxres) initialize in molread
42 !-----------------------------------------------------------------------------
45 !-----------------------------------------------------------------------------
47 !-----------------------------------------------------------------------------
49 !-----------------------------------------------------------------------------
50 real(kind=8) function ARCOS(X)
51 ! implicit real*8 (a-h,o-z)
52 ! include 'COMMON.GEO'
55 IF (DABS(X).LT.1.0D0) GOTO 1
56 ARCOS=PIPOL*(1.0d0-DSIGN(1.0D0,X))
61 !-----------------------------------------------------------------------------
63 !-----------------------------------------------------------------------------
66 ! Build the virtual polypeptide chain. Side-chain centroids are moveable.
69 ! implicit real*8 (a-h,o-z)
70 ! include 'DIMENSIONS'
71 ! include 'COMMON.CHAIN'
72 ! include 'COMMON.LOCAL'
73 ! include 'COMMON.GEO'
74 ! include 'COMMON.VAR'
75 ! include 'COMMON.IOUNITS'
76 ! include 'COMMON.NAMES'
77 ! include 'COMMON.INTERACT'
81 real(kind=8) :: be,be1,alfai
84 ! Set lprn=.true. for debugging
86 print *,"I ENTER CHAINBUILD"
88 ! Define the origin and orientation of the coordinate system and locate the
89 ! first three CA's and SC(2).
91 !elwrite(iout,*)"in chainbuild"
93 !elwrite(iout,*)"after orig_frame"
95 ! Build the alpha-carbon chain.
98 call locate_next_res(i)
100 !elwrite(iout,*)"after locate_next_res"
102 ! First and last SC must coincide with the corresponding CA.
106 dc_norm(j,nres+1)=0.0D0
107 dc(j,nres+nres)=0.0D0
108 dc_norm(j,nres+nres)=0.0D0
110 c(j,nres+nres)=c(j,nres)
113 ! Temporary diagnosis
118 write (iout,'(/a)') 'Recalculated internal coordinates'
121 c(j,nres2+2)=0.5D0*(c(j,i-1)+c(j,i+1)) !maxres2=2*maxres
124 if (i.gt.3) be=rad2deg*beta(i-3,i-2,i-1,i)
125 be1=rad2deg*beta(nres+i,i,nres2+2,i+1)
127 if (i.gt.2) alfai=rad2deg*alpha(i-2,i-1,i)
128 write (iout,1212) restyp(itype(i,1),1),i,dist(i-1,i),&
129 alfai,be,dist(nres+i,i),rad2deg*alpha(nres+i,i,nres2+2),be1
131 1212 format (a3,'(',i3,')',2(f10.5,2f10.2))
136 end subroutine chainbuild
137 !-----------------------------------------------------------------------------
138 subroutine orig_frame
140 ! Define the origin and orientation of the coordinate system and locate
141 ! the first three atoms.
143 ! implicit real*8 (a-h,o-z)
144 ! include 'DIMENSIONS'
145 ! include 'COMMON.CHAIN'
146 ! include 'COMMON.LOCAL'
147 ! include 'COMMON.GEO'
148 ! include 'COMMON.VAR'
151 real(kind=8) :: cost,sint
153 !el allocate(t(3,3,nres)) !(3,3,maxres)
154 !el allocate(r(3,3,nres)) !(3,3,maxres)
155 !el allocate(rt(3,3,nres)) !(3,3,maxres)
156 !el allocate(dc_norm(3,0:2*nres)) !(3,0:maxres2)
157 !el allocate(prod(3,3,nres)) !(3,3,maxres)
210 dc_norm(j,2)=prod(j,1,2)
211 dc(j,2)=vbld(3)*prod(j,1,2)
212 c(j,3)=c(j,2)+dc(j,2)
214 call locate_side_chain(2)
216 end subroutine orig_frame
217 !-----------------------------------------------------------------------------
218 subroutine locate_next_res(i)
220 ! Locate CA(i) and SC(i-1)
222 ! implicit real*8 (a-h,o-z)
223 ! include 'DIMENSIONS'
224 ! include 'COMMON.CHAIN'
225 ! include 'COMMON.LOCAL'
226 ! include 'COMMON.GEO'
227 ! include 'COMMON.VAR'
228 ! include 'COMMON.IOUNITS'
229 ! include 'COMMON.NAMES'
230 ! include 'COMMON.INTERACT'
232 ! Define the rotation matrices corresponding to CA(i)
236 real(kind=8) :: theti,phii
237 real(kind=8) :: cost,sint,cosphi,sinphi
242 call proc_proc(theti,icrc)
243 if(icrc.eq.1)theti=100.0
246 call proc_proc(phii,icrc)
247 if(icrc.eq.1)phii=180.0
250 if (theti.ne.theti) theti=100.0
252 if (phii.ne.phii) phii=180.0
262 ! Define the matrices of the rotation about the virtual-bond valence angles
263 ! theta, T(i,j,k), virtual-bond dihedral angles gamma (miscalled PHI in this
264 ! program), R(i,j,k), and, the cumulative matrices of rotation RT
286 rt(2,1,i-2)=sint*cosphi
287 rt(2,2,i-2)=-cost*cosphi
289 rt(3,1,i-2)=-sint*sinphi
290 rt(3,2,i-2)=cost*sinphi
292 call matmult(prod(1,1,i-2),rt(1,1,i-2),prod(1,1,i-1))
294 dc_norm(j,i-1)=prod(j,1,i-1)
295 dc(j,i-1)=vbld(i)*prod(j,1,i-1)
296 c(j,i)=c(j,i-1)+dc(j,i-1)
298 !d print '(2i3,2(3f10.5,5x))', i-1,i,(dc(j,i-1),j=1,3),(c(j,i),j=1,3)
300 ! Now calculate the coordinates of SC(i-1)
302 call locate_side_chain(i-1)
304 end subroutine locate_next_res
305 !-----------------------------------------------------------------------------
306 subroutine locate_side_chain(i)
308 ! Locate the side-chain centroid i, 1 < i < NRES. Put in C(*,NRES+i).
310 ! implicit real*8 (a-h,o-z)
311 ! include 'DIMENSIONS'
312 ! include 'COMMON.CHAIN'
313 ! include 'COMMON.LOCAL'
314 ! include 'COMMON.GEO'
315 ! include 'COMMON.VAR'
316 ! include 'COMMON.IOUNITS'
317 ! include 'COMMON.NAMES'
318 ! include 'COMMON.INTERACT'
320 real(kind=8),dimension(3) :: xx
321 real(kind=8) :: alphi,omegi,theta2
322 real(kind=8) :: dsci,dsci_inv,sinalphi,cosalphi,cosomegi,sinomegi
323 real(kind=8) :: xp,yp,zp,cost2,sint2,rj
324 ! dsci=dsc(itype(i,1))
325 ! dsci_inv=dsc_inv(itype(i,1))
327 dsci_inv=vbld_inv(i+nres)
334 call proc_proc(alphi,icrc)
335 if(icrc.eq.1)alphi=100.0
337 call proc_proc(omegi,icrc)
338 if(icrc.eq.1)omegi=-100.0
340 if (alphi.ne.alphi) alphi=100.0
341 if (omegi.ne.omegi) omegi=-100.0
352 yp= dsci*sinalphi*cosomegi
353 zp=-dsci*sinalphi*sinomegi
354 ! Now we have to rotate the coordinate system by 180-theta(i)/2 so as to get its
355 ! X-axis aligned with the vector DC(*,i)
356 theta2=pi-0.5D0*theta(i+1)
359 xx(1)= xp*cost2+yp*sint2
360 xx(2)=-xp*sint2+yp*cost2
362 !d print '(a3,i3,3f10.5,5x,3f10.5)',restyp(itype(i,1)),i,
363 !d & xp,yp,zp,(xx(k),k=1,3)
367 ! Bring the SC vectors to the common coordinate system.
369 xx(2)=xloc(2,i)*r(2,2,i-1)+xloc(3,i)*r(2,3,i-1)
370 xx(3)=xloc(2,i)*r(3,2,i-1)+xloc(3,i)*r(3,3,i-1)
377 rj=rj+prod(j,k,i-1)*xx(k)
380 dc_norm(j,nres+i)=rj*dsci_inv
381 c(j,nres+i)=c(j,i)+rj
384 end subroutine locate_side_chain
385 !-----------------------------------------------------------------------------
387 !-----------------------------------------------------------------------------
388 subroutine int_from_cart1(lprn)
389 ! implicit real*8 (a-h,o-z)
390 ! include 'DIMENSIONS'
395 ! include 'COMMON.IOUNITS'
396 ! include 'COMMON.VAR'
397 ! include 'COMMON.CHAIN'
398 ! include 'COMMON.GEO'
399 ! include 'COMMON.INTERACT'
400 ! include 'COMMON.LOCAL'
401 ! include 'COMMON.NAMES'
402 ! include 'COMMON.SETUP'
403 ! include 'COMMON.TIME1'
407 real(kind=8) :: dnorm1,dnorm2,be
410 if (lprn) write (iout,'(/a)') 'Recalculated internal coordinates'
417 !write(iout,*)"geometry warring, vbld=",(vbld(i),i=1,nres+1)
419 vbld_inv(nres+1)=0.0d0
420 vbld_inv(2*nres)=0.0d0
423 #if defined(PARINT) && defined(MPI)
424 do i=iint_start,iint_end
431 c(j,nres2+2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))/dnorm1 &
432 +(c(j,i+1)-c(j,i))/dnorm2)
436 if (i.le.nres) phi(i+1)=beta(i-2,i-1,i,i+1)
437 if ((itype(i,1).ne.10).and.(itype(i-1,1).ne.10)) then
438 tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres)
440 if (itype(i-1,1).ne.10) then
441 tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1)
442 omicron(1,i)=alpha(i-2,i-1,i-1+nres)
443 omicron(2,i)=alpha(i-1+nres,i-1,i)
445 if (itype(i,1).ne.10) then
446 tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
449 omeg(i)=beta(nres+i,i,nres2+2,i+1)
450 alph(i)=alpha(nres+i,i,nres2+2)
451 theta(i+1)=alpha(i-1,i,i+1)
453 ! print *,i,vbld(i),"vbld(i)"
454 vbld_inv(i)=1.0d0/vbld(i)
455 vbld(nres+i)=dist(nres+i,i)
456 if (itype(i,1).ne.10) then
457 vbld_inv(nres+i)=1.0d0/vbld(nres+i)
459 vbld_inv(nres+i)=0.0d0
462 #if defined(PARINT) && defined(MPI)
463 if (nfgtasks1.gt.1) then
464 !d write(iout,*) "iint_start",iint_start," iint_count",
465 !d & (iint_count(i),i=0,nfgtasks-1)," iint_displ",
466 !d & (iint_displ(i),i=0,nfgtasks-1)
467 !d write (iout,*) "Gather vbld backbone"
470 call MPI_Allgatherv(vbld(iint_start),iint_count(fg_rank1),&
471 MPI_DOUBLE_PRECISION,vbld(1),iint_count(0),iint_displ(0),&
472 MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
473 !d write (iout,*) "Gather vbld_inv"
475 call MPI_Allgatherv(vbld_inv(iint_start),iint_count(fg_rank1),&
476 MPI_DOUBLE_PRECISION,vbld_inv(1),iint_count(0),iint_displ(0),&
477 MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
478 !d write (iout,*) "Gather vbld side chain"
480 call MPI_Allgatherv(vbld(iint_start+nres),iint_count(fg_rank1),&
481 MPI_DOUBLE_PRECISION,vbld(nres+1),iint_count(0),iint_displ(0),&
482 MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
483 !d write (iout,*) "Gather vbld_inv side chain"
485 call MPI_Allgatherv(vbld_inv(iint_start+nres),&
486 iint_count(fg_rank1),MPI_DOUBLE_PRECISION,vbld_inv(nres+1),&
487 iint_count(0),iint_displ(0),MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
488 !d write (iout,*) "Gather theta"
490 call MPI_Allgatherv(theta(iint_start+1),iint_count(fg_rank1),&
491 MPI_DOUBLE_PRECISION,theta(2),iint_count(0),iint_displ(0),&
492 MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
493 !d write (iout,*) "Gather phi"
495 call MPI_Allgatherv(phi(iint_start+1),iint_count(fg_rank1),&
496 MPI_DOUBLE_PRECISION,phi(2),iint_count(0),iint_displ(0),&
497 MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
499 !d write (iout,*) "Gather alph"
501 call MPI_Allgatherv(alph(iint_start),iint_count(fg_rank1),&
502 MPI_DOUBLE_PRECISION,alph(1),iint_count(0),iint_displ(0),&
503 MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
504 !d write (iout,*) "Gather omeg"
506 call MPI_Allgatherv(omeg(iint_start),iint_count(fg_rank1),&
507 MPI_DOUBLE_PRECISION,omeg(1),iint_count(0),iint_displ(0),&
508 MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
510 time_gather=time_gather+MPI_Wtime()-time00
516 #if defined(WHAM_RUN) || defined(CLUSTER)
517 dc(j,i)=c(j,i+1)-c(j,i)
519 dc_norm(j,i)=dc(j,i)*vbld_inv(i+1)
525 #if defined(WHAM_RUN) || defined(CLUSTER)
526 dc(j,i+nres)=c(j,i+nres)-c(j,i)
528 dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
533 write (iout,1212) restyp(itype(i,1),1),i,vbld(i),&
534 rad2deg*theta(i),rad2deg*phi(i),vbld(nres+i),&
535 rad2deg*alph(i),rad2deg*omeg(i)
538 1212 format (a3,'(',i3,')',2(f15.10,2f10.2))
540 time_intfcart=time_intfcart+MPI_Wtime()-time01
543 end subroutine int_from_cart1
544 #if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
545 !-----------------------------------------------------------------------------
547 !-----------------------------------------------------------------------------
548 subroutine check_sc_distr
549 ! implicit real*8 (a-h,o-z)
550 ! include 'DIMENSIONS'
551 ! include 'COMMON.TIME1'
552 ! include 'COMMON.INTERACT'
553 ! include 'COMMON.NAMES'
554 ! include 'COMMON.GEO'
555 ! include 'COMMON.HEADER'
556 ! include 'COMMON.CONTROL'
558 real(kind=8),dimension(6*nres) :: varia !(maxvar) (maxvar=6*maxres)
559 real(kind=8) :: hrtime,mintime,sectime
560 integer,parameter :: MaxSample=10000000
561 real(kind=8),parameter :: delt=1.0D0/MaxSample
562 real(kind=8),dimension(0:72,0:90) :: prob
564 integer :: it,i,j,isample,indal,indom
565 real(kind=8) :: al,om,dV
566 dV=2.0D0*5.0D0*deg2rad*deg2rad
569 if ((it.eq.10).or.(it.eq.ntyp1)) goto 10
570 open (20,file=restyp(it,1)//'_distr.sdc',status='unknown')
571 call gen_side(it,90.0D0 * deg2rad,al,om,fail)
574 open (20,file=restyp(it,1)//'_distr1.sdc',status='unknown')
580 do isample=1,MaxSample
581 call gen_side(it,90.0D0 * deg2rad,al,om,fail)
583 indom=(rad2deg*om+180.0D0)/5
584 prob(indom,indal)=prob(indom,indal)+delt
588 write (20,'(2f10.3,1pd15.5)') 2*i+0.0D0,5*j-180.0D0,&
594 end subroutine check_sc_distr
596 !-----------------------------------------------------------------------------
598 !-----------------------------------------------------------------------------
599 subroutine geom_to_var(n,x)
601 ! Transfer the geometry parameters to the variable array.
602 ! The positions of variables are as follows:
603 ! 1. Virtual-bond torsional angles: 1 thru nres-3
604 ! 2. Virtual-bond valence angles: nres-2 thru 2*nres-5
605 ! 3. The polar angles alpha of local SC orientation: 2*nres-4 thru
607 ! 4. The torsional angles omega of SC orientation: 2*nres-4+nside+1
608 ! thru 2*nre-4+2*nside
610 ! implicit real*8 (a-h,o-z)
611 ! include 'DIMENSIONS'
612 ! include 'COMMON.VAR'
613 ! include 'COMMON.GEO'
614 ! include 'COMMON.CHAIN'
616 real(kind=8),dimension(n) :: x
617 !d print *,'nres',nres,' nphi',nphi,' ntheta',ntheta,' nvar',nvar
620 !d print *,i,i-3,phi(i)
622 if (n.eq.nphi) return
625 !d print *,i,i-2+nphi,theta(i)
627 if (n.eq.nphi+ntheta) return
629 if (ialph(i,1).gt.0) then
630 x(ialph(i,1))=alph(i)
631 x(ialph(i,1)+nside)=omeg(i)
632 !d print *,i,ialph(i,1),ialph(i,1)+nside,alph(i),omeg(i)
636 end subroutine geom_to_var
637 !-----------------------------------------------------------------------------
638 subroutine var_to_geom(n,x)
640 ! Update geometry parameters according to the variable array.
642 ! implicit real*8 (a-h,o-z)
643 ! include 'DIMENSIONS'
644 ! include 'COMMON.VAR'
645 ! include 'COMMON.CHAIN'
646 ! include 'COMMON.GEO'
647 ! include 'COMMON.IOUNITS'
649 real(kind=8),dimension(n) :: x
650 logical :: change !,reduce
657 if (n.gt.nphi+ntheta) then
660 alph(ii)=x(nphi+ntheta+i)
661 omeg(ii)=pinorm(x(nphi+ntheta+nside+i))
662 !elwrite(iout,*) "alph",ii,alph
663 !elwrite(iout,*) "omeg",ii,omeg
668 !elwrite(iout,*) "phi",i,phi
670 if (n.eq.nphi) return
673 !elwrite(iout,*) "theta",i,theta
674 if (theta(i).eq.pi) theta(i)=0.99d0*pi
678 end subroutine var_to_geom
679 !-----------------------------------------------------------------------------
680 logical function convert_side(alphi,omegi)
682 real(kind=8) :: alphi,omegi
683 !el real(kind=8) :: pinorm
684 ! include 'COMMON.GEO'
686 ! Apply periodicity restrictions.
687 if (alphi.gt.pi) then
689 omegi=pinorm(omegi+pi)
693 end function convert_side
694 !-----------------------------------------------------------------------------
695 logical function reduce(x)
697 ! Apply periodic restrictions to variables.
699 ! implicit real*8 (a-h,o-z)
700 ! include 'DIMENSIONS'
701 ! include 'COMMON.VAR'
702 ! include 'COMMON.CHAIN'
703 ! include 'COMMON.GEO'
704 logical :: zm,zmiana !,convert_side
705 real(kind=8),dimension(nvar) :: x
709 x(i-3)=pinorm(x(i-3))
711 if (nvar.gt.nphi+ntheta) then
715 x(ii)=thetnorm(x(ii))
716 x(iii)=pinorm(x(iii))
717 ! Apply periodic restrictions.
718 zm=convert_side(x(ii),x(iii))
722 if (nvar.eq.nphi) return
726 x(ii)=dmod(x(ii),dwapi)
727 ! Apply periodic restrictions.
728 if (x(ii).gt.pi) then
731 if (iii.gt.0) x(iii)=pinorm(x(iii)+pi)
732 if (i.lt.nres) x(iii+1)=pinorm(x(iii+1)+pi)
735 x(ii)=dmod(pi-x(ii),dwapi)
736 x(ii+nside)=pinorm(-x(ii+nside))
737 zm=convert_side(x(ii),x(ii+nside))
739 else if (x(ii).lt.-pi) then
744 x(ii)=dmod(pi-x(ii),dwapi)
745 x(ii+nside)=pinorm(-pi-x(ii+nside))
746 zm=convert_side(x(ii),x(ii+nside))
748 else if (x(ii).lt.0.0d0) then
751 if (iii.gt.0) x(iii)=pinorm(x(iii)+pi)
752 if (i.lt.nres) x(iii+1)=pinorm(x(iii+1)+pi)
755 x(ii+nside)=pinorm(-x(ii+nside))
756 zm=convert_side(x(ii),x(ii+nside))
763 !-----------------------------------------------------------------------------
764 real(kind=8) function thetnorm(x)
765 ! This function puts x within [0,2Pi].
768 ! include 'COMMON.GEO'
770 if (xx.lt.0.0d0) xx=xx+dwapi
771 if (xx.gt.0.9999d0*pi) xx=0.9999d0*pi
774 end function thetnorm
775 #if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
776 !-----------------------------------------------------------------------------
777 subroutine var_to_geom_restr(n,xx)
779 ! Update geometry parameters according to the variable array.
781 ! implicit real*8 (a-h,o-z)
782 ! include 'DIMENSIONS'
783 ! include 'COMMON.VAR'
784 ! include 'COMMON.CHAIN'
785 ! include 'COMMON.GEO'
786 ! include 'COMMON.IOUNITS'
788 real(kind=8),dimension(6*nres) :: x,xx !(maxvar) (maxvar=6*maxres)
789 logical :: change !,reduce
795 alph(ii)=x(nphi+ntheta+i)
796 omeg(ii)=pinorm(x(nphi+ntheta+nside+i))
803 if (theta(i).eq.pi) theta(i)=0.99d0*pi
807 end subroutine var_to_geom_restr
808 !-----------------------------------------------------------------------------
810 !-----------------------------------------------------------------------------
811 subroutine gen_rand_conf(nstart,*)
812 ! Generate random conformation or chain cut and regrowth.
814 use random, only: iran_num,ran_number
815 ! implicit real*8 (a-h,o-z)
816 ! include 'DIMENSIONS'
817 ! include 'COMMON.CHAIN'
818 ! include 'COMMON.LOCAL'
819 ! include 'COMMON.VAR'
820 ! include 'COMMON.INTERACT'
821 ! include 'COMMON.IOUNITS'
822 ! include 'COMMON.MCM'
823 ! include 'COMMON.GEO'
824 ! include 'COMMON.CONTROL'
825 logical :: back,fail !overlap,
827 integer :: i,nstart,maxsi,nsi,maxnit,nit,niter
828 integer :: it1,it2,it,j
829 !d print *,' CG Processor',me,' maxgen=',maxgen
831 ! write (iout,*) 'Gen_Rand_conf: nstart=',nstart
832 if (nstart.lt.5) then
834 phi(4)=gen_phi(4,iabs(itype(2,1)),iabs(itype(3,1)))
835 ! write(iout,*)'phi(4)=',rad2deg*phi(4)
836 if (nstart.lt.3) theta(3)=gen_theta(iabs(itype(2,1)),pi,phi(4))
837 ! write(iout,*)'theta(3)=',rad2deg*theta(3)
838 if ((it1.ne.10).and.(it1.ne.ntyp1)) then
841 do while (fail.and.nsi.le.maxsi)
842 call gen_side(it1,theta(3),alph(2),omeg(2),fail)
845 if (nsi.gt.maxsi) return 1
860 do while (i.le.nres .and. niter.lt.maxgen)
861 if (i.lt.nstart) then
863 write (iout,'(/80(1h*)/2a/80(1h*))') &
864 'Generation procedure went down to ',&
865 'chain beginning. Cannot continue...'
866 write (*,'(/80(1h*)/2a/80(1h*))') &
867 'Generation procedure went down to ',&
868 'chain beginning. Cannot continue...'
872 it1=iabs(itype(i-1,molnum(i-1)))
873 it2=iabs(itype(i-2,molnum(i-2)))
874 it=iabs(itype(i,molnum(i)))
875 if ((it.eq.ntyp1).and.(it1.eq.ntyp1)) &
876 vbld(i)=ran_number(30.0D0,40.0D0)
877 ! print *,'Gen_Rand_Conf: i=',i,' it=',it,' it1=',it1,' it2=',it2,&
878 ! ' nit=',nit,' niter=',niter,' maxgen=',maxgen
879 phi(i+1)=gen_phi(i+1,it1,it)
881 phi(i)=gen_phi(i+1,it2,it1)
882 ! print *,'phi(',i,')=',phi(i)
883 theta(i-1)=gen_theta(it2,phi(i-1),phi(i))
884 ! print *,"theta",theta(i-1),phi(i)
885 if ((it2.ne.10).and.(it2.ne.ntyp1)) then
888 do while (fail.and.nsi.le.maxsi)
889 call gen_side(it2,theta(i-1),alph(i-2),omeg(i-2),fail)
892 if (nsi.gt.maxsi) return 1
894 call locate_next_res(i-1)
896 theta(i)=gen_theta(it1,phi(i),phi(i+1))
897 ! write(iout,*) "theta(i),",theta(i)
898 if ((it1.ne.10).and.(it1.ne.ntyp1)) then
901 do while (fail.and.nsi.le.maxsi)
902 call gen_side(it1,theta(i),alph(i-1),omeg(i-1),fail)
903 ! write(iout,*)"alpha,omeg(i-1)",alph(i-1),omeg(i-1),i,nsi,maxsi
906 if (nsi.gt.maxsi) return 1
908 call locate_next_res(i)
909 ! write(iout,*) "overlap,",overlap(i-1)
910 if (overlap(i-1)) then
911 if (nit.lt.maxnit) then
921 'Cannot generate non-overlaping conformation. Increase MAXNIT.'
923 'Cannot generate non-overlaping conformation. Increase MAXNIT.'
928 ! write(iout,*) "tu dochodze"
935 if (niter.ge.maxgen) then
936 write (iout,'(a,2i5)') &
937 'Too many trials in conformation generation',niter,maxgen
938 write (*,'(a,2i5)') &
939 'Too many trials in conformation generation',niter,maxgen
944 c(j,nres+nres)=c(j,nres)
947 end subroutine gen_rand_conf
948 !-----------------------------------------------------------------------------
949 logical function overlap(i)
950 ! implicit real*8 (a-h,o-z)
951 ! include 'DIMENSIONS'
952 ! include 'COMMON.CHAIN'
953 ! include 'COMMON.INTERACT'
954 ! include 'COMMON.FFIELD'
955 integer :: i,j,iti,itj,iteli,itelj,k
956 real(kind=8) :: redfac,rcomp
962 if (iti.gt.ntyp) return
963 ! Check for SC-SC overlaps.
964 !d print *,'nnt=',nnt,' nct=',nct
968 if (itj.eq.ntyp1) cycle
969 if (j.lt.i-1 .or. ipot.ne.4) then
970 rcomp=sigmaii(iti,itj)
975 if (dist(nres+i,nres+j).lt.redfac*rcomp) then
977 ! print *,'overlap, SC-SC: i=',i,' j=',j,
978 ! & ' dist=',dist(nres+i,nres+j),' rcomp=',
983 ! Check for overlaps between the added peptide group and the preceding
987 ! c(j,nres2+1)=0.5D0*(c(j,i)+c(j,i+1))
988 c(j,nres2+3)=0.5D0*(c(j,i)+c(j,i+1))
992 !d print *,'overlap, p-Sc: i=',i,' j=',j,
993 !d & ' dist=',dist(nres+j,maxres2+1)
994 if (dist(nres+j,nres2+3).lt.4.0D0*redfac) then
999 ! Check for overlaps between the added side chain and the preceding peptide
1003 c(k,nres2+3)=0.5D0*(c(k,j)+c(k,j+1))
1005 !d print *,'overlap, SC-p: i=',i,' j=',j,
1006 !d & ' dist=',dist(nres+i,maxres2+1)
1007 if (dist(nres+i,nres2+3).lt.4.0D0*redfac) then
1012 ! Check for p-p overlaps
1014 c(j,nres2+4)=0.5D0*(c(j,i)+c(j,i+1))
1019 c(k,nres2+4)=0.5D0*(c(k,j)+c(k,j+1))
1021 !d print *,'overlap, p-p: i=',i,' j=',j,
1022 !d & ' dist=',dist(maxres2+1,maxres2+2)
1023 if(iteli.ne.0.and.itelj.ne.0)then
1024 if (dist(nres2+3,nres2+4).lt.rpp(iteli,itelj)*redfac) then
1031 end function overlap
1032 !-----------------------------------------------------------------------------
1033 real(kind=8) function gen_phi(i,it1,it2)
1034 use random, only:ran_number
1035 ! implicit real*8 (a-h,o-z)
1036 ! include 'DIMENSIONS'
1037 ! include 'COMMON.GEO'
1038 ! include 'COMMON.BOUNDS'
1039 integer :: i,it1,it2
1040 ! gen_phi=ran_number(-pi,pi)
1041 ! 8/13/98 Generate phi using pre-defined boundaries
1042 gen_phi=ran_number(phibound(1,i),phibound(2,i))
1044 end function gen_phi
1045 !-----------------------------------------------------------------------------
1046 real(kind=8) function gen_theta(it,gama,gama1)
1047 use random,only:binorm,ran_number
1048 ! implicit real*8 (a-h,o-z)
1049 ! include 'DIMENSIONS'
1050 ! include 'COMMON.LOCAL'
1051 ! include 'COMMON.GEO'
1052 real(kind=8),dimension(2) :: y,z
1053 real(kind=8) :: theta_max,theta_min,sig,ak
1056 real(kind=8) :: gama,gama1,thet_pred_mean,theta_temp
1057 ! print *,'gen_theta: it=',it
1060 if (dabs(gama).gt.dwapi) then
1067 if (dabs(gama1).gt.dwapi) then
1074 if (it.eq.ntyp1) then
1075 gen_theta=ran_number(theta_max/2.0,theta_max)
1077 thet_pred_mean=a0thet(it)
1078 ! write(iout,*),it,thet_pred_mean,"gen_thet"
1080 thet_pred_mean=thet_pred_mean+athet(k,it,1,1)*y(k) &
1081 +bthet(k,it,1,1)*z(k)
1085 sig=sig*thet_pred_mean+polthet(j,it)
1087 sig=0.5D0/(sig*sig+sigc0(it))
1088 ak=dexp(gthet(1,it)- &
1089 0.5D0*((gthet(2,it)-thet_pred_mean)/gthet(3,it))**2)
1090 ! print '(i5,5(1pe14.4))',it,(gthet(j,it),j=1,3)
1091 ! print '(5(1pe14.4))',thet_pred_mean,theta0(it),sig,sig0(it),ak
1092 theta_temp=binorm(thet_pred_mean,theta0(it),sig,sig0(it),ak)
1093 if (theta_temp.lt.theta_min) theta_temp=theta_min
1094 if (theta_temp.gt.theta_max) theta_temp=theta_max
1095 gen_theta=theta_temp
1096 ! print '(a)','Exiting GENTHETA.'
1099 end function gen_theta
1100 !-----------------------------------------------------------------------------
1101 subroutine gen_side(it,the,al,om,fail)
1102 use random, only:ran_number,mult_norm1
1103 ! implicit real*8 (a-h,o-z)
1104 ! include 'DIMENSIONS'
1105 ! include 'COMMON.GEO'
1106 ! include 'COMMON.LOCAL'
1107 ! include 'COMMON.SETUP'
1108 ! include 'COMMON.IOUNITS'
1109 real(kind=8) :: MaxBoxLen=10.0D0
1110 real(kind=8),dimension(3,3) :: Ap_inv,a,vec
1111 real(kind=8),dimension(:,:),allocatable :: z !(3,maxlob)
1112 real(kind=8),dimension(:),allocatable :: W1,detAp !(maxlob)
1113 real(kind=8),dimension(:),allocatable :: sumW !(0:maxlob)
1114 real(kind=8),dimension(2) :: y,cm,eig
1115 real(kind=8),dimension(2,2) :: box
1116 real(kind=8),dimension(100) :: work
1117 real(kind=8) :: eig_limit=1.0D-8
1118 real(kind=8) :: Big=10.0D0
1119 logical :: lprint,fail,lcheck
1121 integer :: it,i,j,k,l,nlobit,ial,iom,iii,ilob
1122 real(kind=8) :: the,al,om,detApi,wart,y2,wykl,radmax
1123 real(kind=8) :: tant,zz1,W1i,radius,zk,fac,dV,sum,sum1
1124 real(kind=8) :: which_lobe
1128 if (the.eq.0.0D0 .or. the.eq.pi) then
1130 write (*,'(a,i4,a,i3,a,1pe14.5)') &
1131 'CG Processor:',me,' Error in GenSide: it=',it,' theta=',the
1133 !d write (iout,'(a,i3,a,1pe14.5)')
1134 !d & 'Error in GenSide: it=',it,' theta=',the
1139 tant=dtan(the-pipol)
1141 allocate(z(3,nlobit))
1142 allocate(W1(nlobit))
1143 allocate(detAp(nlobit))
1144 allocate(sumW(0:nlobit))
1147 print '(a,i4,a)','CG Processor:',me,' Enter Gen_Side.'
1148 write (iout,'(a,i4,a)') 'Processor:',me,' Enter Gen_Side.'
1150 print *,'it=',it,' nlobit=',nlobit,' the=',the,' tant=',tant
1151 write (iout,*) 'it=',it,' nlobit=',nlobit,' the=',the,&
1155 zz1=tant-censc(1,i,it)
1158 a(k,l)=gaussc(k,l,i,it)
1161 detApi=a(2,2)*a(3,3)-a(2,3)**2
1162 Ap_inv(2,2)=a(3,3)/detApi
1163 Ap_inv(2,3)=-a(2,3)/detApi
1164 Ap_inv(3,2)=Ap_inv(2,3)
1165 Ap_inv(3,3)=a(2,2)/detApi
1167 write (*,'(/a,i2/)') 'Cluster #',i
1168 write (*,'(3(1pe14.5),5x,1pe14.5)') &
1169 ((a(l,k),l=1,3),censc(k,i,it),k=1,3)
1170 write (iout,'(/a,i2/)') 'Cluster #',i
1171 write (iout,'(3(1pe14.5),5x,1pe14.5)') &
1172 ((a(l,k),l=1,3),censc(k,i,it),k=1,3)
1177 W1i=W1i+a(k,1)*a(l,1)*Ap_inv(k,l)
1181 W1(i)=dexp(bsc(i,it)-0.5D0*W1i*zz1*zz1)
1182 ! if (lprint) write(*,'(a,3(1pe15.5)/)')
1183 ! & 'detAp, W1, anormi',detApi,W1i,anormi
1187 zk=zk+zz1*Ap_inv(k,l)*a(l,1)
1191 detAp(i)=dsqrt(detApi)
1195 print *,'W1:',(w1(i),i=1,nlobit)
1196 print *,'detAp:',(detAp(i),i=1,nlobit)
1199 print '(i2,3f10.5)',i,(rad2deg*z(j,i),j=2,3)
1201 write (iout,*) 'W1:',(w1(i),i=1,nlobit)
1202 write (iout,*) 'detAp:',(detAp(i),i=1,nlobit)
1205 write (iout,'(i2,3f10.5)') i,(rad2deg*z(j,i),j=2,3)
1209 ! Writing the distribution just to check the procedure
1211 dV=deg2rad**2*10.0D0
1215 fac=fac+W1(i)/detAp(i)
1217 fac=1.0D0/(2.0D0*fac*pi)
1218 !d print *,it,'fac=',fac
1227 a(j-1,k-1)=gaussc(j,k,i,it)
1239 wykl=wykl+a(j,k)*(y(j)-z(j+1,i))*(y(k)-z(k+1,i))
1242 wart=wart+W1(i)*dexp(-0.5D0*wykl)
1249 ! print *,'y',y(1),y(2),' fac=',fac
1251 write (20,'(2f10.3,1pd15.5)') y(1)*rad2deg,y(2)*rad2deg,wart
1256 ! print *,'it=',it,' sum=',sum*dV,' sum1=',sum1*dV
1260 ! Calculate the CM of the system
1263 W1(i)=W1(i)/detAp(i)
1267 sumW(i)=sumW(i-1)+W1(i)
1272 cm(1)=cm(1)+z(2,j)*W1(j)
1273 cm(2)=cm(2)+W1(j)*(z(3,1)+pinorm(z(3,j)-z(3,1)))
1275 cm(1)=cm(1)/sumW(nlobit)
1276 cm(2)=cm(2)/sumW(nlobit)
1277 if (cm(1).gt.Big .or. cm(1).lt.-Big .or. &
1278 cm(2).gt.Big .or. cm(2).lt.-Big) then
1279 !d write (iout,'(a)')
1280 !d & 'Unexpected error in GenSide - CM coordinates too large.'
1281 !d write (iout,'(i5,2(1pe14.5))') it,cm(1),cm(2)
1283 !d & 'Unexpected error in GenSide - CM coordinates too large.'
1284 !d write (*,'(i5,2(1pe14.5))') it,cm(1),cm(2)
1288 !d print *,'CM:',cm(1),cm(2)
1290 ! Find the largest search distance from CM
1296 a(j-1,k-1)=gaussc(j,k,i,it)
1300 call f02faf('N','U',2,a,3,eig,work,100,ifail)
1302 call djacob(2,3,10000,1.0d-10,a,vec,eig)
1306 print *,'*************** CG Processor',me
1307 print *,'CM:',cm(1),cm(2)
1308 write (iout,*) '*************** CG Processor',me
1309 write (iout,*) 'CM:',cm(1),cm(2)
1310 print '(A,8f10.5)','Eigenvalues: ',(1.0/dsqrt(eig(k)),k=1,2)
1311 write (iout,'(A,8f10.5)') &
1312 'Eigenvalues: ',(1.0/dsqrt(eig(k)),k=1,2)
1315 if (eig(1).lt.eig_limit) then
1317 'From Mult_Norm: Eigenvalues of A are too small.'
1319 'From Mult_Norm: Eigenvalues of A are too small.'
1326 radius=radius+pinorm(z(j+1,i)-cm(j))**2
1328 radius=dsqrt(radius)+3.0D0/dsqrt(eig(1))
1329 if (radius.gt.radmax) radmax=radius
1331 if (radmax.gt.pi) radmax=pi
1333 ! Determine the boundaries of the search rectangle.
1336 print '(a,4(1pe14.4))','W1: ',(W1(i),i=1,nlob(it) )
1337 print '(a,4(1pe14.4))','radmax: ',radmax
1339 box(1,1)=dmax1(cm(1)-radmax,0.0D0)
1340 box(2,1)=dmin1(cm(1)+radmax,pi)
1341 box(1,2)=cm(2)-radmax
1342 box(2,2)=cm(2)+radmax
1345 print *,'CG Processor',me,' Array BOX:'
1347 print *,'Array BOX:'
1349 print '(4(1pe14.4))',((box(k,j),k=1,2),j=1,2)
1350 print '(a,4(1pe14.4))','sumW: ',(sumW(i),i=0,nlob(it) )
1352 write (iout,*)'CG Processor',me,' Array BOX:'
1354 write (iout,*)'Array BOX:'
1356 write(iout,'(4(1pe14.4))') ((box(k,j),k=1,2),j=1,2)
1357 write(iout,'(a,4(1pe14.4))')'sumW: ',(sumW(i),i=0,nlob(it) )
1359 ! if (box(1,2).lt.-MaxBoxLen .or. box(2,2).gt.MaxBoxLen) then
1361 ! write (iout,'(a,i4,a,3e15.5)') 'CG Processor:',me,': bad sampling box.',box(1,2),box(2,2),radmax
1362 ! write (*,'(a,i4,a)') 'CG Processor:',me,': bad sampling box.'
1364 ! write (iout,'(a)') 'Bad sampling box.'
1369 which_lobe=ran_number(0.0D0,sumW(nlobit))
1370 ! print '(a,1pe14.4)','which_lobe=',which_lobe
1372 if (sumW(i-1).le.which_lobe .and. sumW(i).ge.which_lobe) goto 1
1375 ! print *,'ilob=',ilob,' nlob=',nlob(it)
1379 a(i-1,j-1)=gaussc(i,j,ilob,it)
1382 !d print '(a,i4,a)','CG Processor',me,' Calling MultNorm1.'
1383 call mult_norm1(3,2,a,cm,box,y,fail)
1387 !d print *,'al=',al,' om=',om
1390 end subroutine gen_side
1391 !-----------------------------------------------------------------------------
1392 subroutine overlap_sc(scfail)
1394 ! Internal and cartesian coordinates must be consistent as input,
1395 ! and will be up-to-date on return.
1396 ! At the end of this procedure, scfail is true if there are
1397 ! overlapping residues left, or false otherwise (success)
1399 ! implicit real*8 (a-h,o-z)
1400 ! include 'DIMENSIONS'
1401 ! include 'COMMON.CHAIN'
1402 ! include 'COMMON.INTERACT'
1403 ! include 'COMMON.FFIELD'
1404 ! include 'COMMON.VAR'
1405 ! include 'COMMON.SBRIDGE'
1406 ! include 'COMMON.IOUNITS'
1407 logical :: had_overlaps,fail,scfail
1408 integer,dimension(nres) :: ioverlap !(maxres)
1409 integer :: ioverlap_last,k,maxsi,i,iti,nsi
1412 had_overlaps=.false.
1413 call overlap_sc_list(ioverlap,ioverlap_last)
1414 if (ioverlap_last.gt.0) then
1415 write (iout,*) '#OVERLAPing residues ',ioverlap_last
1416 write (iout,'(20i4)') (ioverlap(k),k=1,ioverlap_last)
1422 if (ioverlap_last.eq.0) exit
1424 do ires=1,ioverlap_last
1426 iti=iabs(itype(i,1))
1427 if ((iti.ne.10).and.(molnum(i).ne.5).and.(iti.ne.ntyp1)) then
1430 do while (fail.and.nsi.le.maxsi)
1431 call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
1439 call overlap_sc_list(ioverlap,ioverlap_last)
1440 ! write (iout,*) 'Overlaping residues ',ioverlap_last,
1441 ! & (ioverlap(j),j=1,ioverlap_last)
1444 if (k.le.1000.and.ioverlap_last.eq.0) then
1446 if (had_overlaps) then
1447 write (iout,*) '#OVERLAPing all corrected after ',k,&
1448 ' random generation'
1452 write (iout,*) '#OVERLAPing NOT all corrected ',ioverlap_last
1453 write (iout,'(20i4)') (ioverlap(j),j=1,ioverlap_last)
1459 write (iout,'(a30,i5,a12,i4)') &
1460 '#OVERLAP FAIL in gen_side after',maxsi,&
1464 end subroutine overlap_sc
1465 !-----------------------------------------------------------------------------
1466 subroutine overlap_sc_list(ioverlap,ioverlap_last)
1468 ! implicit real*8 (a-h,o-z)
1469 ! include 'DIMENSIONS'
1470 ! include 'COMMON.GEO'
1471 ! include 'COMMON.LOCAL'
1472 ! include 'COMMON.IOUNITS'
1473 ! include 'COMMON.CHAIN'
1474 ! include 'COMMON.INTERACT'
1475 ! include 'COMMON.FFIELD'
1476 ! include 'COMMON.VAR'
1477 ! include 'COMMON.CALC'
1479 integer,dimension(nres) :: ioverlap !(maxres)
1480 integer :: ioverlap_last
1483 real(kind=8) :: redfac,sig !rrij,sigsq,
1484 integer :: itypi,itypj,itypi1
1485 real(kind=8) :: xi,yi,zi,sig0ij,rcomp,rrij,rij_shift
1489 ! Check for SC-SC overlaps and mark residues
1490 ! print *,'>>overlap_sc nnt=',nnt,' nct=',nct
1492 do i=iatsc_s,iatsc_e
1493 if (itype(i,molnum(i)).eq.ntyp1_molec(molnum(i))) cycle
1494 if (molnum(i).eq.5) print *,"WTF",i,iatsc_s,iatsc_e
1495 if (molnum(i).eq.5) cycle
1496 itypi=iabs(itype(i,molnum(i)))
1497 itypi1=iabs(itype(i+1,1))
1501 dxi=dc_norm(1,nres+i)
1502 dyi=dc_norm(2,nres+i)
1503 dzi=dc_norm(3,nres+i)
1504 dsci_inv=dsc_inv(itypi)
1506 do iint=1,nint_gr(i)
1507 do j=istart(i,iint),iend(i,iint)
1508 if (itype(j,molnum(j)).eq.ntyp1_molec(molnum(j))) cycle
1510 itypj=iabs(itype(j,molnum(j)))
1511 dscj_inv=dsc_inv(itypj)
1512 sig0ij=sigma(itypi,itypj)
1513 chi1=chi(itypi,itypj)
1514 chi2=chi(itypj,itypi)
1521 alf12=0.5D0*(alf1+alf2)
1523 rcomp=sigmaii(itypi,itypj)
1525 rcomp=sigma(itypi,itypj)
1527 ! print '(2(a3,2i3),a3,2f10.5)',
1528 ! & ' i=',i,iti,' j=',j,itj,' d=',dist(nres+i,nres+j)
1533 dxj=dc_norm(1,nres+j)
1534 dyj=dc_norm(2,nres+j)
1535 dzj=dc_norm(3,nres+j)
1536 rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
1540 sig=sig0ij*dsqrt(sigsq)
1541 rij_shift=1.0D0/rij-sig+sig0ij
1543 !t if ( 1.0/rij .lt. redfac*rcomp .or.
1544 !t & rij_shift.le.0.0D0 ) then
1545 if ( rij_shift.le.0.0D0 ) then
1546 !d write (iout,'(a,i3,a,i3,a,f10.5,a,3f10.5)')
1547 !d & 'overlap SC-SC: i=',i,' j=',j,
1548 !d & ' dist=',dist(nres+i,nres+j),' rcomp=',
1549 !d & rcomp,1.0/rij,rij_shift
1550 ioverlap_last=ioverlap_last+1
1551 ioverlap(ioverlap_last)=i
1552 do k=1,ioverlap_last-1
1553 if (ioverlap(k).eq.i) ioverlap_last=ioverlap_last-1
1555 ioverlap_last=ioverlap_last+1
1556 ioverlap(ioverlap_last)=j
1557 do k=1,ioverlap_last-1
1558 if (ioverlap(k).eq.j) ioverlap_last=ioverlap_last-1
1565 end subroutine overlap_sc_list
1567 !-----------------------------------------------------------------------------
1568 ! energy_p_new_barrier.F
1569 !-----------------------------------------------------------------------------
1570 subroutine sc_angular
1571 ! Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
1572 ! om12. Called by ebp, egb, and egbv.
1575 ! include 'COMMON.CALC'
1576 ! include 'COMMON.IOUNITS'
1580 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
1581 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
1582 om12=dxi*dxj+dyi*dyj+dzi*dzj
1584 ! Calculate eps1(om12) and its derivative in om12
1585 faceps1=1.0D0-om12*chiom12
1586 faceps1_inv=1.0D0/faceps1
1587 eps1=dsqrt(faceps1_inv)
1588 ! Following variable is eps1*deps1/dom12
1589 eps1_om12=faceps1_inv*chiom12
1594 ! write (iout,*) "om12",om12," eps1",eps1
1595 ! Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
1600 facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
1601 sigsq=1.0D0-facsig*faceps1_inv
1602 sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
1603 sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
1604 sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
1610 ! write (iout,*) "chiom1",chiom1," chiom2",chiom2," chiom12",chiom12
1611 ! write (iout,*) "faceps1",faceps1," faceps1_inv",faceps1_inv,
1613 ! Calculate eps2 and its derivatives in om1, om2, and om12.
1616 chipom12=chip12*om12
1617 facp=1.0D0-om12*chipom12
1619 facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
1620 ! write (iout,*) "chipom1",chipom1," chipom2",chipom2,
1621 ! & " chipom12",chipom12," facp",facp," facp_inv",facp_inv
1622 ! Following variable is the square root of eps2
1623 eps2rt=1.0D0-facp1*facp_inv
1624 ! Following three variables are the derivatives of the square root of eps
1625 ! in om1, om2, and om12.
1626 eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
1627 eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
1628 eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
1629 ! Evaluate the "asymmetric" factor in the VDW constant, eps3
1630 eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
1631 ! write (iout,*) "eps2rt",eps2rt," eps3rt",eps3rt
1632 ! write (iout,*) "eps2rt_om1",eps2rt_om1," eps2rt_om2",eps2rt_om2,
1633 ! & " eps2rt_om12",eps2rt_om12
1634 ! Calculate whole angle-dependent part of epsilon and contributions
1635 ! to its derivatives
1637 end subroutine sc_angular
1638 !-----------------------------------------------------------------------------
1640 subroutine sc_angular_nucl
1641 ! Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
1642 ! om12. Called by ebp, egb, and egbv.
1645 ! include 'COMMON.CALC'
1646 ! include 'COMMON.IOUNITS'
1652 om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
1653 om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
1654 om12=dxi*dxj+dyi*dyj+dzi*dzj
1656 ! Calculate eps1(om12) and its derivative in om12
1657 faceps1=1.0D0-om12*chiom12
1658 faceps1_inv=1.0D0/faceps1
1659 eps1=dsqrt(faceps1_inv)
1660 ! Following variable is eps1*deps1/dom12
1661 eps1_om12=faceps1_inv*chiom12
1666 ! write (iout,*) "om12",om12," eps1",eps1
1667 ! Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
1672 facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
1673 sigsq=1.0D0-facsig*faceps1_inv
1674 sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
1675 sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
1676 sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
1679 chipom12=chip12*om12
1680 facp=1.0D0-om12*chipom12
1682 facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
1683 ! write (iout,*) "chipom1",chipom1," chipom2",chipom2,
1684 ! & " chipom12",chipom12," facp",facp," facp_inv",facp_inv
1685 ! Following variable is the square root of eps2
1686 eps2rt=1.0D0-facp1*facp_inv
1687 ! Following three variables are the derivatives of the square root of eps
1688 ! in om1, om2, and om12.
1689 eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
1690 eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
1691 eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
1692 ! Evaluate the "asymmetric" factor in the VDW constant, eps3
1693 eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
1694 ! write (iout,*) "eps2rt",eps2rt," eps3rt",eps3rt
1695 ! write (iout,*) "eps2rt_om1",eps2rt_om1," eps2rt_om2",eps2rt_om2,
1696 ! & " eps2rt_om12",eps2rt_om12
1697 ! Calculate whole angle-dependent part of epsilon and contributions
1698 ! to its derivatives
1700 end subroutine sc_angular_nucl
1702 !-----------------------------------------------------------------------------
1703 subroutine int_bounds(total_ints,lower_bound,upper_bound)
1704 ! implicit real*8 (a-h,o-z)
1705 ! include 'DIMENSIONS'
1707 ! include 'COMMON.SETUP'
1708 integer :: total_ints,lower_bound,upper_bound,nint
1709 integer,dimension(0:nfgtasks) :: int4proc,sint4proc !(0:max_fg_procs)
1710 integer :: i,nexcess
1711 nint=total_ints/nfgtasks
1715 nexcess=total_ints-nint*nfgtasks
1717 int4proc(nfgtasks-i)=int4proc(nfgtasks-i)+1
1721 lower_bound=lower_bound+int4proc(i)
1723 upper_bound=lower_bound+int4proc(fg_rank)
1724 lower_bound=lower_bound+1
1726 end subroutine int_bounds
1727 !-----------------------------------------------------------------------------
1728 subroutine int_bounds1(total_ints,lower_bound,upper_bound)
1729 ! implicit real*8 (a-h,o-z)
1730 ! include 'DIMENSIONS'
1732 ! include 'COMMON.SETUP'
1733 integer :: total_ints,lower_bound,upper_bound,nint
1734 integer :: nexcess,i
1735 integer,dimension(0:nfgtasks) :: int4proc,sint4proc !(0:max_fg_procs)
1736 nint=total_ints/nfgtasks1
1740 nexcess=total_ints-nint*nfgtasks1
1742 int4proc(nfgtasks1-i)=int4proc(nfgtasks1-i)+1
1746 lower_bound=lower_bound+int4proc(i)
1748 upper_bound=lower_bound+int4proc(fg_rank1)
1749 lower_bound=lower_bound+1
1751 end subroutine int_bounds1
1752 !-----------------------------------------------------------------------------
1754 !-----------------------------------------------------------------------------
1755 subroutine chainbuild_cart
1756 ! implicit real*8 (a-h,o-z)
1757 ! include 'DIMENSIONS'
1762 ! include 'COMMON.SETUP'
1763 ! include 'COMMON.CHAIN'
1764 ! include 'COMMON.LOCAL'
1765 ! include 'COMMON.TIME1'
1766 ! include 'COMMON.IOUNITS'
1767 integer :: j,i,ierror,ierr
1768 real(kind=8) :: time00,time01
1770 if (nfgtasks.gt.1) then
1771 ! write (iout,*) "BCAST in chainbuild_cart"
1773 ! Broadcast the order to build the chain and compute internal coordinates
1774 ! to the slaves. The slaves receive the order in ERGASTULUM.
1776 ! write (iout,*) "CHAINBUILD_CART: DC before BCAST"
1778 ! write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
1779 ! & (dc(j,i+nres),j=1,3)
1782 call MPI_Bcast(7,1,MPI_INTEGER,king,FG_COMM,IERROR)
1783 time_bcast7=time_bcast7+MPI_Wtime()-time00
1785 call MPI_Bcast(dc(1,0),6*(nres+1),MPI_DOUBLE_PRECISION,&
1787 ! write (iout,*) "CHAINBUILD_CART: DC after BCAST"
1789 ! write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
1790 ! & (dc(j,i+nres),j=1,3)
1792 ! write (iout,*) "End BCAST in chainbuild_cart"
1794 time_bcast=time_bcast+MPI_Wtime()-time00
1795 time_bcastc=time_bcastc+MPI_Wtime()-time01
1803 c(j,i)=c(j,i-1)+dc(j,i-1)
1808 c(j,i+nres)=c(j,i)+dc(j,i+nres)
1811 ! write (iout,*) "CHAINBUILD_CART"
1813 call int_from_cart1(.false.)
1815 end subroutine chainbuild_cart
1816 !-----------------------------------------------------------------------------
1818 !-----------------------------------------------------------------------------
1819 real(kind=8) function alpha(i1,i2,i3)
1821 ! Calculates the planar angle between atoms (i1), (i2), and (i3).
1823 ! implicit real*8 (a-h,o-z)
1824 ! include 'DIMENSIONS'
1825 ! include 'COMMON.GEO'
1826 ! include 'COMMON.CHAIN'
1829 real(kind=8) :: x12,x23,y12,y23,z12,z23,vnorm,wnorm,scalar
1836 vnorm=dsqrt(x12*x12+y12*y12+z12*z12)
1837 wnorm=dsqrt(x23*x23+y23*y23+z23*z23)
1838 scalar=(x12*x23+y12*y23+z12*z23)/(vnorm*wnorm)
1842 !-----------------------------------------------------------------------------
1843 real(kind=8) function beta(i1,i2,i3,i4)
1845 ! Calculates the dihedral angle between atoms (i1), (i2), (i3) and (i4)
1847 ! implicit real*8 (a-h,o-z)
1848 ! include 'DIMENSIONS'
1849 ! include 'COMMON.GEO'
1850 ! include 'COMMON.CHAIN'
1852 integer :: i1,i2,i3,i4
1853 real(kind=8) :: x12,x23,x34,y12,y23,y34,z12,z23,z34
1854 real(kind=8) :: wx,wy,wz,wnorm,vx,vy,vz,vnorm,scalar,angle
1855 real(kind=8) :: tx,ty,tz
1865 !d print '(2i3,3f10.5)',i1,i2,x12,y12,z12
1866 !d print '(2i3,3f10.5)',i2,i3,x23,y23,z23
1867 !d print '(2i3,3f10.5)',i3,i4,x34,y34,z34
1871 wnorm=dsqrt(wx*wx+wy*wy+wz*wz)
1875 vnorm=dsqrt(vx*vx+vy*vy+vz*vz)
1876 if (vnorm.gt.1.0D-13 .and. wnorm.gt.1.0D-13) then
1877 scalar=(vx*wx+vy*wy+vz*wz)/(vnorm*wnorm)
1878 if (dabs(scalar).gt.1.0D0) &
1879 scalar=0.99999999999999D0*scalar/dabs(scalar)
1881 !d print '(2i4,10f7.3)',i2,i3,vx,vy,vz,wx,wy,wz,vnorm,wnorm,
1886 ! if (angle.le.0.0D0) angle=pi+angle
1890 scalar=tx*x23+ty*y23+tz*z23
1891 if (scalar.lt.0.0D0) angle=-angle
1895 !-----------------------------------------------------------------------------
1896 real(kind=8) function dist(i1,i2)
1898 ! Calculates the distance between atoms (i1) and (i2).
1900 ! implicit real*8 (a-h,o-z)
1901 ! include 'DIMENSIONS'
1902 ! include 'COMMON.GEO'
1903 ! include 'COMMON.CHAIN'
1906 real(kind=8) :: x12,y12,z12
1910 dist=dsqrt(x12*x12+y12*y12+z12*z12)
1913 #if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
1914 !-----------------------------------------------------------------------------
1916 !-----------------------------------------------------------------------------
1917 subroutine local_move_init(debug)
1921 ! implicit real*8 (a-h,o-z)
1922 ! include 'DIMENSIONS' ! Needed by COMMON.LOCAL
1923 ! include 'COMMON.GEO' ! For pi, deg2rad
1924 ! include 'COMMON.LOCAL' ! For vbl
1925 ! include 'COMMON.LOCMOVE'
1931 ! Determine wheter to do some debugging output
1932 locmove_output=debug
1934 ! Set the init_called flag to 1
1937 ! The following are never changed
1938 min_theta=60.D0*deg2rad ! (0,PI)
1939 max_theta=175.D0*deg2rad ! (0,PI)
1940 dmin2=vbl*vbl*2.*(1.-cos(min_theta))
1941 dmax2=vbl*vbl*2.*(1.-cos(max_theta))
1944 small2=0.5*small*small
1946 ! Not really necessary...
1952 end subroutine local_move_init
1953 !-----------------------------------------------------------------------------
1954 subroutine local_move(n_start, n_end, PHImin, PHImax)
1955 ! Perform a local move between residues m and n (inclusive)
1956 ! PHImin and PHImax [0,PI] determine the size of the move
1957 ! Works on whatever structure is in the variables theta and phi,
1958 ! sidechain variables are left untouched
1959 ! The final structure is NOT minimized, but both the cartesian
1960 ! variables c and the angles are up-to-date at the end (no further
1961 ! chainbuild is required)
1963 use random,only:ran_number
1965 ! implicit real*8 (a-h,o-z)
1966 ! include 'DIMENSIONS'
1967 ! include 'COMMON.GEO'
1968 ! include 'COMMON.CHAIN'
1969 ! include 'COMMON.VAR'
1970 ! include 'COMMON.MINIM'
1971 ! include 'COMMON.SBRIDGE'
1972 ! include 'COMMON.LOCMOVE'
1974 ! External functions
1975 !EL integer move_res
1976 !EL external move_res
1977 !EL double precision ran_number
1978 !EL external ran_number
1981 integer :: n_start, n_end ! First and last residues to move
1982 real(kind=8) :: PHImin, PHImax ! min/max angles [0,PI]
1986 real(kind=8) :: min,max
1990 ! Check if local_move_init was called. This assumes that it
1991 ! would not be 1 if not explicitely initialized
1992 if (init_called.ne.1) then
1993 write(6,*)' *** local_move_init not called!!!'
1997 ! Quick check for crazy range
1998 if (n_start.gt.n_end .or. n_start.lt.1 .or. n_end.gt.nres) then
1999 write(6,'(a,i3,a,i3)') &
2000 ' *** Cannot make local move between n_start = ',&
2001 n_start,' and n_end = ',n_end
2005 ! Take care of end residues first...
2006 if (n_start.eq.1) then
2007 ! Move residue 1 (completely random)
2008 theta(3)=ran_number(min_theta,max_theta)
2009 phi(4)=ran_number(-PI,PI)
2014 if (n_end.eq.nres) then
2015 ! Move residue nres (completely random)
2016 theta(nres)=ran_number(min_theta,max_theta)
2017 phi(nres)=ran_number(-PI,PI)
2023 ! ...then go through all other residues one by one
2024 ! Start from the two extremes and converge
2029 !$$$c Move the first two residues by less than the others
2030 !$$$ if (i-n_start.lt.3) then
2031 !$$$ if (i-n_start.eq.0) then
2034 !$$$ else if (i-n_start.eq.1) then
2037 !$$$ else if (i-n_start.eq.2) then
2043 ! The actual move, on residue i
2044 iretcode=move_res(min,max,i) ! Discard iretcode
2050 !$$$c Move the last two residues by less than the others
2051 !$$$ if (n_end-j.lt.3) then
2052 !$$$ if (n_end-j.eq.0) then
2055 !$$$ else if (n_end-j.eq.1) then
2058 !$$$ else if (n_end-j.eq.2) then
2064 ! The actual move, on residue j
2065 iretcode=move_res(min,max,j) ! Discard iretcode
2070 call int_from_cart(.false.,.false.)
2073 end subroutine local_move
2074 !-----------------------------------------------------------------------------
2075 subroutine output_tabs
2076 ! Prints out the contents of a_..., b_..., res_...
2080 ! include 'COMMON.GEO'
2081 ! include 'COMMON.LOCMOVE'
2087 write(6,'(8f7.1)')(a_ang(i)*rad2deg,i=0,a_n-1)
2088 write(6,'(8(2x,3l1,2x))')((a_tab(i,j),i=0,2),j=0,a_n-1)
2091 write(6,'(4f7.1)')(b_ang(i)*rad2deg,i=0,b_n-1)
2092 write(6,'(4(2x,3l1,2x))')((b_tab(i,j),i=0,2),j=0,b_n-1)
2095 write(6,'(12f7.1)')(res_ang(i)*rad2deg,i=0,res_n-1)
2096 write(6,'(12(2x,3l1,2x))')((res_tab(0,i,j),i=0,2),j=0,res_n-1)
2097 write(6,'(12(2x,3l1,2x))')((res_tab(1,i,j),i=0,2),j=0,res_n-1)
2098 write(6,'(12(2x,3l1,2x))')((res_tab(2,i,j),i=0,2),j=0,res_n-1)
2101 end subroutine output_tabs
2102 !-----------------------------------------------------------------------------
2103 subroutine angles2tab(PHImin,PHImax,n,ang,tab)
2104 ! Only uses angles if [0,PI] (but PHImin cannot be 0.,
2105 ! and PHImax cannot be PI)
2109 ! include 'COMMON.GEO'
2112 real(kind=8) :: PHImin,PHImax
2116 real(kind=8),dimension(0:3) :: ang
2117 logical,dimension(0:2,0:3) :: tab
2120 if (PHImin .eq. PHImax) then
2121 ! Special case with two 010's
2131 else if (PHImin .eq. PI) then
2132 ! Special case with one 010
2138 else if (PHImax .eq. 0.) then
2139 ! Special case with one 010
2148 if (PHImin .gt. 0.) then
2149 ! Start of range (011)
2154 ! End of range (110)
2158 tab(2,n+1) = .false.
2161 if (PHImax .lt. PI) then
2162 ! Start of range (011)
2167 ! End of range (110)
2171 tab(2,n+1) = .false.
2177 end subroutine angles2tab
2178 !-----------------------------------------------------------------------------
2179 subroutine minmax_angles(x,y,z,r,n,ang,tab)
2180 ! When solutions do not exist, assume all angles
2181 ! are acceptable - i.e., initial geometry must be correct
2185 ! include 'COMMON.GEO'
2186 ! include 'COMMON.LOCMOVE'
2189 real(kind=8) :: x,y,z,r
2193 real(kind=8),dimension(0:3) :: ang
2194 logical,dimension(0:2,0:3) :: tab
2197 real(kind=8) :: num, denom, phi
2198 real(kind=8) :: Kmin, Kmax
2202 num = x*x + y*y + z*z
2205 if (denom .gt. 0.) then
2207 denom = 2.*r*sqrt(denom)
2209 Kmin = (num - dmin2)/denom
2210 Kmax = (num - dmax2)/denom
2212 ! Allowed values of K (else all angles are acceptable)
2215 if (Kmin .gt. 1. .or. abs(Kmin-1.) .lt. small2) then
2217 else if (Kmin .lt. -1. .or. abs(Kmin+1.) .lt. small2) then
2223 if (Kmax .lt. -1. .or. abs(Kmax+1.) .lt. small2) then
2225 else if (Kmax .gt. 1. .or. abs(Kmax-1.) .lt. small2) then
2231 if (Kmax .lt. Kmin) Kmax = Kmin
2233 call angles2tab(Kmin, Kmax, n, ang, tab)
2235 ! Add phi and check that angles are within range (-PI,PI]
2238 if (ang(i) .le. -PI) then
2239 ang(i) = ang(i)+2.*PI
2240 else if (ang(i) .gt. PI) then
2241 ang(i) = ang(i)-2.*PI
2247 end subroutine minmax_angles
2248 !-----------------------------------------------------------------------------
2249 subroutine construct_tab
2250 ! Take a_... and b_... values and produces the results res_...
2251 ! x_ang are assumed to be all different (diff > small)
2252 ! x_tab(1,i) must be 1 for all i (i.e., all x_ang are acceptable)
2256 ! include 'COMMON.LOCMOVE'
2259 integer :: n_max,i,j,index
2265 if (n_max .eq. 0) then
2272 res_tab(j,0,i) = .true.
2273 res_tab(j,2,i) = .true.
2274 res_tab(j,1,i) = .false.
2281 do while (.not.done)
2282 res_ang(index) = flag
2286 if ((a_ang(i)-phi).gt.small .and. &
2287 a_ang(i) .lt. res_ang(index)) then
2288 ! Found a lower angle
2289 res_ang(index) = a_ang(i)
2290 ! Copy the values from a_tab into res_tab(0,,)
2291 res_tab(0,0,index) = a_tab(0,i)
2292 res_tab(0,1,index) = a_tab(1,i)
2293 res_tab(0,2,index) = a_tab(2,i)
2294 ! Set default values for res_tab(1,,)
2295 res_tab(1,0,index) = .true.
2296 res_tab(1,1,index) = .false.
2297 res_tab(1,2,index) = .true.
2298 else if (abs(a_ang(i)-res_ang(index)).lt.small) then
2299 ! Found an equal angle (can only be equal to a b_ang)
2300 res_tab(0,0,index) = a_tab(0,i)
2301 res_tab(0,1,index) = a_tab(1,i)
2302 res_tab(0,2,index) = a_tab(2,i)
2307 if ((b_ang(i)-phi).gt.small .and. &
2308 b_ang(i) .lt. res_ang(index)) then
2309 ! Found a lower angle
2310 res_ang(index) = b_ang(i)
2311 ! Copy the values from b_tab into res_tab(1,,)
2312 res_tab(1,0,index) = b_tab(0,i)
2313 res_tab(1,1,index) = b_tab(1,i)
2314 res_tab(1,2,index) = b_tab(2,i)
2315 ! Set default values for res_tab(0,,)
2316 res_tab(0,0,index) = .true.
2317 res_tab(0,1,index) = .false.
2318 res_tab(0,2,index) = .true.
2319 else if (abs(b_ang(i)-res_ang(index)).lt.small) then
2320 ! Found an equal angle (can only be equal to an a_ang)
2321 res_tab(1,0,index) = b_tab(0,i)
2322 res_tab(1,1,index) = b_tab(1,i)
2323 res_tab(1,2,index) = b_tab(2,i)
2327 if (res_ang(index) .eq. flag) then
2330 else if (index .eq. n_max-1) then
2334 phi = res_ang(index) ! Store previous angle
2342 if (a_n .gt. 0) then
2343 do while (.not.res_tab(0,1,index))
2346 done = res_tab(0,2,index)
2347 do i=index+1,res_n-1
2348 if (res_tab(0,1,i)) then
2349 done = res_tab(0,2,i)
2351 res_tab(0,0,i) = done
2352 res_tab(0,1,i) = done
2353 res_tab(0,2,i) = done
2356 done = res_tab(0,0,index)
2358 if (res_tab(0,1,i)) then
2359 done = res_tab(0,0,i)
2361 res_tab(0,0,i) = done
2362 res_tab(0,1,i) = done
2363 res_tab(0,2,i) = done
2368 res_tab(0,0,i) = .true.
2369 res_tab(0,1,i) = .true.
2370 res_tab(0,2,i) = .true.
2375 if (b_n .gt. 0) then
2376 do while (.not.res_tab(1,1,index))
2379 done = res_tab(1,2,index)
2380 do i=index+1,res_n-1
2381 if (res_tab(1,1,i)) then
2382 done = res_tab(1,2,i)
2384 res_tab(1,0,i) = done
2385 res_tab(1,1,i) = done
2386 res_tab(1,2,i) = done
2389 done = res_tab(1,0,index)
2391 if (res_tab(1,1,i)) then
2392 done = res_tab(1,0,i)
2394 res_tab(1,0,i) = done
2395 res_tab(1,1,i) = done
2396 res_tab(1,2,i) = done
2401 res_tab(1,0,i) = .true.
2402 res_tab(1,1,i) = .true.
2403 res_tab(1,2,i) = .true.
2407 ! Finally fill the last row with AND operation
2410 res_tab(2,j,i) = (res_tab(0,j,i) .and. res_tab(1,j,i))
2415 end subroutine construct_tab
2416 !-----------------------------------------------------------------------------
2417 subroutine construct_ranges(phi_n,phi_start,phi_end)
2418 ! Given the data in res_..., construct a table of
2419 ! min/max allowed angles
2423 ! include 'COMMON.GEO'
2424 ! include 'COMMON.LOCMOVE'
2428 real(kind=8),dimension(0:11) :: phi_start,phi_end
2435 if (res_n .eq. 0) then
2436 ! Any move is allowed
2444 do while (.not.done)
2445 ! Find start of range (01x)
2447 do while (.not.done)
2448 if (res_tab(2,0,index).or.(.not.res_tab(2,1,index))) then
2452 phi_start(phi_n) = res_ang(index)
2454 if (index .eq. res_n) done = .true.
2456 ! If a start was found (index < res_n), find the end of range (x10)
2457 ! It may not be found without wrapping around
2458 if (index .lt. res_n) then
2460 do while (.not.done)
2461 if ((.not.res_tab(2,1,index)).or.res_tab(2,2,index)) then
2466 if (index .eq. res_n) done = .true.
2468 if (index .lt. res_n) then
2469 ! Found the end of the range
2470 phi_end(phi_n) = res_ang(index)
2473 if (index .eq. res_n) then
2479 ! Need to wrap around
2481 phi_end(phi_n) = flag
2485 ! Take care of the last one if need to wrap around
2486 if (phi_end(phi_n) .eq. flag) then
2488 do while ((.not.res_tab(2,1,index)).or.res_tab(2,2,index))
2491 phi_end(phi_n) = res_ang(index) + 2.*PI
2497 end subroutine construct_ranges
2498 !-----------------------------------------------------------------------------
2499 subroutine fix_no_moves(phi)
2503 ! include 'COMMON.GEO'
2504 ! include 'COMMON.LOCMOVE'
2511 real(kind=8) :: diff,temp
2514 ! Look for first 01x in gammas (there MUST be at least one)
2517 do while (res_tab(1,0,index) .or. (.not.res_tab(1,1,index)))
2520 if (res_ang(index) .le. 0.D0) then ! Make sure it's from PHImax
2521 ! Try to increase PHImax
2522 if (index .gt. 0) then
2523 phi = res_ang(index-1)
2524 diff = abs(res_ang(index) - res_ang(index-1))
2526 ! Look for last (corresponding) x10
2528 do while ((.not.res_tab(1,1,index)) .or. res_tab(1,2,index))
2531 if (index .lt. res_n-1) then
2532 temp = abs(res_ang(index) - res_ang(index+1))
2533 if (temp .lt. diff) then
2534 phi = res_ang(index+1)
2540 ! If increasing PHImax didn't work, decreasing PHImin
2541 ! will (with one exception)
2542 ! Look for first x10 (there MUST be at least one)
2544 do while ((.not.res_tab(1,1,index)) .or. res_tab(1,2,index))
2547 if (res_ang(index) .lt. 0.D0) then ! Make sure it's from PHImin
2548 ! Try to decrease PHImin
2549 if (index .lt. res_n-1) then
2550 temp = abs(res_ang(index) - res_ang(index+1))
2551 if (res_ang(index+1) .le. 0.D0 .and. temp .lt. diff) then
2552 phi = res_ang(index+1)
2556 ! Look for last (corresponding) 01x
2558 do while (res_tab(1,0,index) .or. (.not.res_tab(1,1,index)))
2561 if (index .gt. 0) then
2562 temp = abs(res_ang(index) - res_ang(index-1))
2563 if (res_ang(index-1) .ge. 0.D0 .and. temp .lt. diff) then
2564 phi = res_ang(index-1)
2570 ! If it still didn't work, it must be PHImax == 0. or PHImin == PI
2571 if (diff .eq. flag) then
2573 if (res_tab(index,1,0) .or. (.not.res_tab(index,1,1)) .or. &
2574 res_tab(index,1,2)) index = res_n - 1
2575 ! This MUST work at this point
2576 if (index .eq. 0) then
2579 phi = res_ang(index - 1)
2584 end subroutine fix_no_moves
2585 !-----------------------------------------------------------------------------
2586 integer function move_res(PHImin,PHImax,i_move)
2587 ! Moves residue i_move (in array c), leaving everything else fixed
2588 ! Starting geometry is not checked, it should be correct!
2589 ! R(,i_move) is the only residue that will move, but must have
2590 ! 1 < i_move < nres (i.e., cannot move ends)
2591 ! Whether any output is done is controlled by locmove_output
2593 use random,only:ran_number
2595 ! implicit real*8 (a-h,o-z)
2596 ! include 'DIMENSIONS'
2597 ! include 'COMMON.CHAIN'
2598 ! include 'COMMON.GEO'
2599 ! include 'COMMON.LOCMOVE'
2601 ! External functions
2602 !EL double precision ran_number
2603 !EL external ran_number
2606 real(kind=8) :: PHImin,PHImax
2610 ! 0: move successfull
2611 ! 1: Dmin or Dmax had to be modified
2612 ! 2: move failed - check your input geometry
2616 real(kind=8),dimension(0:2) :: X,Y,Z,Orig
2617 real(kind=8),dimension(0:2) :: P
2618 logical :: no_moves,done
2619 integer :: index,i,j
2620 real(kind=8) :: phi,temp,radius
2621 real(kind=8),dimension(0:11) :: phi_start,phi_end
2624 ! Set up the coordinate system
2626 Orig(i)=0.5*(c(i+1,i_move-1)+c(i+1,i_move+1)) ! Position of origin
2630 Z(i)=c(i+1,i_move+1)-c(i+1,i_move-1)
2632 temp=sqrt(Z(0)*Z(0)+Z(1)*Z(1)+Z(2)*Z(2))
2638 X(i)=c(i+1,i_move)-Orig(i)
2640 ! radius is the radius of the circle on which c(,i_move) can move
2641 radius=sqrt(X(0)*X(0)+X(1)*X(1)+X(2)*X(2))
2646 Y(0)=Z(1)*X(2)-X(1)*Z(2)
2647 Y(1)=X(0)*Z(2)-Z(0)*X(2)
2648 Y(2)=Z(0)*X(1)-X(0)*Z(1)
2650 ! Calculate min, max angles coming from dmin, dmax to c(,i_move-2)
2651 if (i_move.gt.2) then
2653 P(i)=c(i+1,i_move-2)-Orig(i)
2655 call minmax_angles(P(0)*X(0)+P(1)*X(1)+P(2)*X(2),&
2656 P(0)*Y(0)+P(1)*Y(1)+P(2)*Y(2),&
2657 P(0)*Z(0)+P(1)*Z(1)+P(2)*Z(2),&
2658 radius,a_n,a_ang,a_tab)
2663 ! Calculate min, max angles coming from dmin, dmax to c(,i_move+2)
2664 if (i_move.lt.nres-2) then
2666 P(i)=c(i+1,i_move+2)-Orig(i)
2668 call minmax_angles(P(0)*X(0)+P(1)*X(1)+P(2)*X(2),&
2669 P(0)*Y(0)+P(1)*Y(1)+P(2)*Y(2),&
2670 P(0)*Z(0)+P(1)*Z(1)+P(2)*Z(2),&
2671 radius,b_n,b_ang,b_tab)
2676 ! Construct the resulting table for alpha and beta
2677 call construct_tab()
2679 if (locmove_output) then
2680 print *,'ALPHAS & BETAS TABLE'
2684 ! Check that there is at least one possible move
2686 if (res_n .eq. 0) then
2690 do while ((index .lt. res_n) .and. no_moves)
2691 if (res_tab(2,1,index)) no_moves = .false.
2696 if (locmove_output) print *,' *** Cannot move anywhere'
2701 ! Transfer res_... into a_...
2704 if ( (res_tab(2,0,i).neqv.res_tab(2,1,i)) .or. &
2705 (res_tab(2,0,i).neqv.res_tab(2,2,i)) ) then
2706 a_ang(a_n) = res_ang(i)
2708 a_tab(j,a_n) = res_tab(2,j,i)
2714 ! Check that the PHI's are within [0,PI]
2715 if (PHImin .lt. 0. .or. abs(PHImin) .lt. small) PHImin = -flag
2716 if (PHImin .gt. PI .or. abs(PHImin-PI) .lt. small) PHImin = PI
2717 if (PHImax .gt. PI .or. abs(PHImax-PI) .lt. small) PHImax = flag
2718 if (PHImax .lt. 0. .or. abs(PHImax) .lt. small) PHImax = 0.
2719 if (PHImax .lt. PHImin) PHImax = PHImin
2720 ! Calculate min and max angles coming from PHImin and PHImax,
2721 ! and put them in b_...
2722 call angles2tab(PHImin, PHImax, b_n, b_ang, b_tab)
2723 ! Construct the final table
2724 call construct_tab()
2726 if (locmove_output) then
2727 print *,'FINAL TABLE'
2731 ! Check that there is at least one possible move
2733 if (res_n .eq. 0) then
2737 do while ((index .lt. res_n) .and. no_moves)
2738 if (res_tab(2,1,index)) no_moves = .false.
2744 ! Take care of the case where no solution exists...
2745 call fix_no_moves(phi)
2746 if (locmove_output) then
2747 print *,' *** Had to modify PHImin or PHImax'
2748 print *,'phi: ',phi*rad2deg
2752 ! ...or calculate the solution
2753 ! Construct phi_start/phi_end arrays
2754 call construct_ranges(phi_n, phi_start, phi_end)
2755 ! Choose random angle phi in allowed range(s)
2758 temp = temp + phi_end(i) - phi_start(i)
2760 phi = ran_number(phi_start(0),phi_start(0)+temp)
2763 do while (.not.done)
2764 if (phi .lt. phi_end(index)) then
2769 if (index .eq. phi_n) then
2771 else if (.not.done) then
2772 phi = phi + phi_start(index) - phi_end(index-1)
2775 if (index.eq.phi_n) phi=phi_end(phi_n-1) ! Fix numerical errors
2776 if (phi .gt. PI) phi = phi-2.*PI
2778 if (locmove_output) then
2779 print *,'ALLOWED RANGE(S)'
2781 print *,phi_start(i)*rad2deg,phi_end(i)*rad2deg
2783 print *,'phi: ',phi*rad2deg
2788 ! Re-use radius as temp variable
2789 temp=radius*cos(phi)
2790 radius=radius*sin(phi)
2792 c(i+1,i_move)=Orig(i)+temp*X(i)+radius*Y(i)
2796 end function move_res
2797 !-----------------------------------------------------------------------------
2802 ! implicit real*8 (a-h,o-z)
2803 ! include 'DIMENSIONS'
2804 ! include 'COMMON.GEO'
2805 ! include 'COMMON.LOCAL'
2806 ! include 'COMMON.LOCMOVE'
2808 ! External functions
2809 !EL integer move_res
2810 !EL external move_res
2815 real(kind=8),dimension(0:11) :: phi_start,phi_end
2817 real(kind=8),dimension(0:2,0:5) :: R
2819 locmove_output=.true.
2821 ! call angles2tab(30.*deg2rad,70.*deg2rad,a_n,a_ang,a_tab)
2822 ! call angles2tab(80.*deg2rad,130.*deg2rad,b_n,b_ang,b_tab)
2823 ! call minmax_angles(0.D0,3.8D0,0.D0,3.8D0,b_n,b_ang,b_tab)
2824 ! call construct_tab
2827 ! call construct_ranges(phi_n,phi_start,phi_end)
2829 ! print *,phi_start(i)*rad2deg,phi_end(i)*rad2deg
2832 ! call fix_no_moves(phi)
2833 ! print *,'NO MOVES FOUND, BEST PHI IS',phi*rad2deg
2839 R(1,1)=-cos(28.D0*deg2rad)
2840 R(2,1)=-0.5D0-sin(28.D0*deg2rad)
2844 R(0,3)=cos(30.D0*deg2rad)
2851 R(1,5)=cos(26.D0*deg2rad)
2852 R(2,5)=0.5D0+sin(26.D0*deg2rad)
2858 ! i=move_res(R(0,1),0.D0*deg2rad,180.D0*deg2rad)
2860 i=move_res(0.D0*deg2rad,180.D0*deg2rad,imov)
2861 print *,'RETURNED ',i
2862 print *,(R(i,3)/vbl,i=0,2)
2865 end subroutine loc_test
2867 !-----------------------------------------------------------------------------
2869 !-----------------------------------------------------------------------------
2870 subroutine MATMULT(A1,A2,A3)
2871 ! implicit real*8 (a-h,o-z)
2872 ! include 'DIMENSIONS'
2875 real(kind=8) :: A3IJ
2877 real(kind=8),DIMENSION(3,3) :: A1,A2,A3
2878 real(kind=8),DIMENSION(3,3) :: AI3
2883 3 A3IJ=A3IJ+A1(I,K)*A2(K,J)
2891 end subroutine MATMULT
2892 !-----------------------------------------------------------------------------
2894 !-----------------------------------------------------------------------------
2895 subroutine int_from_cart(lside,lprn)
2896 ! implicit real*8 (a-h,o-z)
2897 ! include 'DIMENSIONS'
2898 use control_data,only:out1file
2902 ! include 'COMMON.LOCAL'
2903 ! include 'COMMON.VAR'
2904 ! include 'COMMON.CHAIN'
2905 ! include 'COMMON.INTERACT'
2906 ! include 'COMMON.IOUNITS'
2907 ! include 'COMMON.GEO'
2908 ! include 'COMMON.NAMES'
2909 ! include 'COMMON.CONTROL'
2910 ! include 'COMMON.SETUP'
2911 character(len=3) :: seq,res
2913 character(len=80) :: card
2914 real(kind=8),dimension(3,20) :: sccor
2915 integer :: i,j,iti !el rescode,
2916 logical :: lside,lprn
2917 real(kind=8) :: di,cosfac,sinfac
2921 if(me.eq.king.or..not.out1file)then
2923 write (iout,'(/a)') &
2924 'Internal coordinates calculated from crystal structure.'
2926 write (iout,'(8a)') ' Res ',' dvb',' Theta',&
2927 ' Gamma',' Dsc_id',' Dsc',' Alpha',&
2930 write (iout,'(4a)') ' Res ',' dvb',' Theta',&
2936 ! if (molnum(i).ne.1) cycle
2937 !in wham do i=1,nres
2939 if (((dist(i,i+1).lt.2.0D0 .or. dist(i,i+1).gt.5.0D0).and.&
2940 (iti.ne.ntyp1 .and. itype(i+1,1).ne.ntyp1)).and.molnum(i).eq.1) then
2941 write (iout,'(a,i4)') 'Bad Cartesians for residue',i
2945 vbld(i+1)=dist(i,i+1)
2946 vbld_inv(i+1)=1.0d0/vbld(i+1)
2948 if (i.gt.1) theta(i+1)=alpha(i-1,i,i+1)
2949 if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
2953 ! if (itype(1,1).eq.ntyp1) then
2955 ! c(j,1)=c(j,2)+(c(j,3)-c(j,4))
2958 ! if (itype(nres,1).eq.ntyp1) then
2960 ! c(j,nres)=c(j,nres-1)+(c(j,nres-2)-c(j,nres-3))
2964 ! if (unres_pdb) then
2965 ! if (itype(1,1).eq.21) then
2966 ! theta(3)=90.0d0*deg2rad
2967 ! phi(4)=180.0d0*deg2rad
2969 ! vbld_inv(2)=1.0d0/vbld(2)
2971 ! if (itype(nres,1).eq.21) then
2972 ! theta(nres)=90.0d0*deg2rad
2973 ! phi(nres)=180.0d0*deg2rad
2975 ! vbld_inv(nres)=1.0d0/vbld(2)
2981 c(j,nres2+2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))*vbld_inv(i) &
2982 +(c(j,i+1)-c(j,i))*vbld_inv(i+1))
2983 ! in wham c(j,maxres2)=0.5D0*(c(j,i-1)+c(j,i+1)
2988 ! 10/03/12 Adam: Correction for zero SC-SC bond length
2990 if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1 .and. di.eq.0.0d0) &
2991 di=dsc(itype(i,molnum(i)))
2993 if (itype(i,1).ne.10) then
2994 vbld_inv(i+nres)=1.0d0/di
2996 vbld_inv(i+nres)=0.0d0
3000 alph(i)=alpha(nres+i,i,nres2+2)
3001 omeg(i)=beta(nres+i,i,nres2+2,i+1)
3004 if(me.eq.king.or..not.out1file)then
3006 write (iout,'(a3,i4,7f10.3)') restyp(iti,1),i,vbld(i),&
3007 rad2deg*theta(i),rad2deg*phi(i),dsc(iti),vbld(nres+i),&
3008 rad2deg*alph(i),rad2deg*omeg(i)
3011 if(me.eq.king.or..not.out1file)then
3013 write (iout,'(a3,i4,7f10.3)') restyp(iti,1),i,vbld(i),&
3014 rad2deg*theta(i),rad2deg*phi(i),dsc(iti+1),vbld(nres+i),&
3015 rad2deg*alph(i),rad2deg*omeg(i)
3022 if(me.eq.king.or..not.out1file) &
3023 write (iout,'(a3,i4,7f10.3)') restyp(iti,1),i,dist(i,i-1),&
3024 rad2deg*theta(i),rad2deg*phi(i)
3028 end subroutine int_from_cart
3029 !-----------------------------------------------------------------------------
3030 subroutine sc_loc_geom(lprn)
3031 ! implicit real*8 (a-h,o-z)
3032 ! include 'DIMENSIONS'
3033 use control_data,only:out1file
3037 ! include 'COMMON.LOCAL'
3038 ! include 'COMMON.VAR'
3039 ! include 'COMMON.CHAIN'
3040 ! include 'COMMON.INTERACT'
3041 ! include 'COMMON.IOUNITS'
3042 ! include 'COMMON.GEO'
3043 ! include 'COMMON.NAMES'
3044 ! include 'COMMON.CONTROL'
3045 ! include 'COMMON.SETUP'
3046 real(kind=8),dimension(3) :: x_prime,y_prime,z_prime
3049 integer :: i,j,it,iti
3050 real(kind=8) :: cosfac2,sinfac2,xx,yy,zz,cosfac,sinfac
3053 dc_norm(j,i)=vbld_inv(i+1)*(c(j,i+1)-c(j,i))
3057 if (itype(i,1).ne.10) then
3059 dc_norm(j,i+nres)=vbld_inv(i+nres)*(c(j,i+nres)-c(j,i))
3063 dc_norm(j,i+nres)=0.0d0
3068 costtab(i+1) =dcos(theta(i+1))
3069 sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
3070 cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
3071 sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
3072 cosfac2=0.5d0/(1.0d0+costtab(i+1))
3073 cosfac=dsqrt(cosfac2)
3074 sinfac2=0.5d0/(1.0d0-costtab(i+1))
3075 sinfac=dsqrt(sinfac2)
3078 if ((it.ne.10).and.(it.ne.ntyp1)) then
3079 !el if (it.ne.10) then
3081 ! Compute the axes of tghe local cartesian coordinates system; store in
3082 ! x_prime, y_prime and z_prime
3090 x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
3091 y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
3093 call vecpr(x_prime,y_prime,z_prime)
3095 ! Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
3096 ! to local coordinate system. Store in xx, yy, zz.
3102 xx = xx + x_prime(j)*dc_norm(j,i+nres)
3103 yy = yy + y_prime(j)*dc_norm(j,i+nres)
3104 zz = zz + z_prime(j)*dc_norm(j,i+nres)
3119 if(me.eq.king.or..not.out1file) &
3120 write (iout,'(a3,i4,3f10.5)') restyp(iti,1),i,xxref(i),&
3126 end subroutine sc_loc_geom
3127 !-----------------------------------------------------------------------------
3128 subroutine sccenter(ires,nscat,sccor)
3129 ! implicit real*8 (a-h,o-z)
3130 ! include 'DIMENSIONS'
3131 ! include 'COMMON.CHAIN'
3132 integer :: i,j,ires,nscat
3133 real(kind=8),dimension(3,20) :: sccor
3134 real(kind=8) :: sccmj
3135 ! print *,"I am in sccenter",ires,nscat
3139 sccmj=sccmj+sccor(j,i)
3140 !C print *,"insccent", ires,sccor(j,i)
3142 dc(j,ires)=sccmj/nscat
3145 end subroutine sccenter
3146 #if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
3147 !-----------------------------------------------------------------------------
3148 subroutine bond_regular
3150 ! implicit real*8 (a-h,o-z)
3151 ! include 'DIMENSIONS'
3152 ! include 'COMMON.VAR'
3153 ! include 'COMMON.LOCAL'
3154 ! include 'COMMON.CALC'
3155 ! include 'COMMON.INTERACT'
3156 ! include 'COMMON.CHAIN'
3160 vbld_inv(i+1)=1.0d0/vbld(i+1)
3161 vbld(i+1+nres)=dsc(itype(i+1,molnum(i)))
3162 vbld_inv(i+1+nres)=dsc_inv(itype(i+1,molnum(i)))
3163 ! print *,vbld(i+1),vbld(i+1+nres)
3166 end subroutine bond_regular
3168 !-----------------------------------------------------------------------------
3170 !-----------------------------------------------------------------------------
3171 subroutine refsys(i2,i3,i4,e1,e2,e3,fail)
3172 ! This subroutine calculates unit vectors of a local reference system
3173 ! defined by atoms (i2), (i3), and (i4). The x axis is the axis from
3174 ! atom (i3) to atom (i2), and the xy plane is the plane defined by atoms
3175 ! (i2), (i3), and (i4). z axis is directed according to the sign of the
3176 ! vector product (i3)-(i2) and (i3)-(i4). Sets fail to .true. if atoms
3177 ! (i2) and (i3) or (i3) and (i4) coincide or atoms (i2), (i3), and (i4)
3178 ! form a linear fragment. Returns vectors e1, e2, and e3.
3179 ! implicit real*8 (a-h,o-z)
3180 ! include 'DIMENSIONS'
3182 real(kind=8),dimension(3) :: e1,e2,e3
3183 real(kind=8),dimension(3) :: u,z
3184 ! include 'COMMON.IOUNITS'
3185 ! include 'COMMON.CHAIN'
3186 real(kind=8) :: coinc=1.0D-13,align=1.0D-13
3188 integer :: i,i1,i2,i3,i4
3189 real(kind=8) :: v1,v2,v3,s1,s2,zi,ui,anorm
3202 if (s1.gt.coinc) goto 2
3203 write (iout,1000) i2,i3,i1
3208 2 if (s2.gt.coinc) goto 4
3209 write(iout,1000) i3,i4,i1
3216 v1=z(2)*u(3)-z(3)*u(2)
3217 v2=z(3)*u(1)-z(1)*u(3)
3218 v3=z(1)*u(2)-z(2)*u(1)
3219 anorm=dsqrt(v1*v1+v2*v2+v3*v3)
3220 if (anorm.gt.align) goto 6
3221 write (iout,1010) i2,i3,i4,i1
3233 e2(1)=e1(3)*e3(2)-e1(2)*e3(3)
3234 e2(2)=e1(1)*e3(3)-e1(3)*e3(1)
3235 e2(3)=e1(2)*e3(1)-e1(1)*e3(2)
3236 1000 format (/1x,' * * * Error - atoms',i4,' and',i4,' coincide.',&
3237 'coordinates of atom',i4,' are set to zero.')
3238 1010 format (/1x,' * * * Error - atoms',2(i4,2h, ),i4,' form a linear',&
3239 ' fragment. coordinates of atom',i4,' are set to zero.')
3241 end subroutine refsys
3242 !-----------------------------------------------------------------------------
3244 !-----------------------------------------------------------------------------
3245 subroutine int_to_cart
3246 !--------------------------------------------------------------
3247 ! This subroutine converts the energy derivatives from internal
3248 ! coordinates to cartesian coordinates
3249 !-------------------------------------------------------------
3250 ! implicit real*8 (a-h,o-z)
3251 ! include 'DIMENSIONS'
3252 ! include 'COMMON.VAR'
3253 ! include 'COMMON.CHAIN'
3254 ! include 'COMMON.DERIV'
3255 ! include 'COMMON.GEO'
3256 ! include 'COMMON.LOCAL'
3257 ! include 'COMMON.INTERACT'
3258 ! include 'COMMON.MD'
3259 ! include 'COMMON.IOUNITS'
3260 ! include 'COMMON.SCCOR'
3261 ! calculating dE/ddc1
3264 ! print *,"gloc",gloc(:,:)
3265 ! print *, "gcart",gcart(:,:)
3266 if (nres.lt.3) go to 18
3268 gcart(j,1)=gcart(j,1)+gloc(1,icg)*dphi(j,1,4) &
3269 +gloc(nres-2,icg)*dtheta(j,1,3)
3270 if ((itype(2,1).ne.10).and.&
3271 (itype(2,molnum(2)).ne.ntyp1_molec(molnum(2)))) then
3272 gcart(j,1)=gcart(j,1)+gloc(ialph(2,1),icg)*dalpha(j,1,2)+ &
3273 gloc(ialph(2,1)+nside,icg)*domega(j,1,2)
3276 ! Calculating the remainder of dE/ddc2
3278 gcart(j,2)=gcart(j,2)+gloc(1,icg)*dphi(j,2,4)+ &
3279 gloc(nres-2,icg)*dtheta(j,2,3)+gloc(nres-1,icg)*dtheta(j,1,4)
3280 if(itype(2,1).ne.10) then
3281 gcart(j,2)=gcart(j,2)+gloc(ialph(2,1),icg)*dalpha(j,2,2)+ &
3282 gloc(ialph(2,1)+nside,icg)*domega(j,2,2)
3284 if(itype(3,1).ne.10) then
3285 gcart(j,2)=gcart(j,2)+gloc(ialph(3,1),icg)*dalpha(j,1,3)+ &
3286 gloc(ialph(3,1)+nside,icg)*domega(j,1,3)
3289 gcart(j,2)=gcart(j,2)+gloc(2,icg)*dphi(j,1,5)
3292 ! If there are only five residues
3295 gcart(j,3)=gcart(j,3)+gloc(1,icg)*dphi(j,3,4)+gloc(2,icg)* &
3296 dphi(j,2,5)+gloc(nres-1,icg)*dtheta(j,2,4)+gloc(nres,icg)* &
3298 ! if(itype(3,1).ne.10) then
3299 if ((itype(3,1).ne.10).and.&
3300 (itype(3,molnum(3)).ne.ntyp1_molec(molnum(3)))) then
3301 gcart(j,3)=gcart(j,3)+gloc(ialph(3,1),icg)* &
3302 dalpha(j,2,3)+gloc(ialph(3,1)+nside,icg)*domega(j,2,3)
3304 ! if(itype(4,1).ne.10) then
3305 if ((itype(4,1).ne.10).and.&
3306 (itype(4,molnum(4)).ne.ntyp1_molec(molnum(4)))) then
3307 gcart(j,3)=gcart(j,3)+gloc(ialph(4,1),icg)* &
3308 dalpha(j,1,4)+gloc(ialph(4,1)+nside,icg)*domega(j,1,4)
3312 ! If there are more than five residues
3316 gcart(j,i)=gcart(j,i)+gloc(i-2,icg)*dphi(j,3,i+1) &
3317 +gloc(i-1,icg)*dphi(j,2,i+2)+ &
3318 gloc(i,icg)*dphi(j,1,i+3)+gloc(nres+i-4,icg)*dtheta(j,2,i+1)+ &
3319 gloc(nres+i-3,icg)*dtheta(j,1,i+2)
3320 if(itype(i,1).ne.10) then
3321 gcart(j,i)=gcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,2,i)+ &
3322 gloc(ialph(i,1)+nside,icg)*domega(j,2,i)
3324 if(itype(i+1,1).ne.10) then
3325 gcart(j,i)=gcart(j,i)+gloc(ialph(i+1,1),icg)*dalpha(j,1,i+1) &
3326 +gloc(ialph(i+1,1)+nside,icg)*domega(j,1,i+1)
3331 ! Setting dE/ddnres-2
3334 gcart(j,nres-2)=gcart(j,nres-2)+gloc(nres-4,icg)* &
3335 dphi(j,3,nres-1)+gloc(nres-3,icg)*dphi(j,2,nres) &
3336 +gloc(2*nres-6,icg)* &
3337 dtheta(j,2,nres-1)+gloc(2*nres-5,icg)*dtheta(j,1,nres)
3338 if(itype(nres-2,1).ne.10) then
3339 gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-2,1),icg)* &
3340 dalpha(j,2,nres-2)+gloc(ialph(nres-2,1)+nside,icg)* &
3343 if(itype(nres-1,1).ne.10) then
3344 gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-1,1),icg)* &
3345 dalpha(j,1,nres-1)+gloc(ialph(nres-1,1)+nside,icg)* &
3350 ! Settind dE/ddnres-1
3354 write(iout,*)"in int to carta",nres-1,gcart(j,nres-1),gloc(nres-3,icg),dphi(j,3,nres), &
3355 gloc(2*nres-5,icg),dtheta(j,2,nres)
3361 gcart(j,nres-1)=gcart(j,nres-1)+gloc(nres-3,icg)*dphi(j,3,nres)+ &
3362 gloc(2*nres-5,icg)*dtheta(j,2,nres)
3365 write(iout,*)"in int to cartb",nres-1,gcart(j,nres-1),gloc(nres-3,icg),dphi(j,3,nres), &
3366 gloc(2*nres-5,icg),dtheta(j,2,nres)
3370 if(itype(nres-1,1).ne.10) then
3371 gcart(j,nres-1)=gcart(j,nres-1)+gloc(ialph(nres-1,1),icg)* &
3372 dalpha(j,2,nres-1)+gloc(ialph(nres-1,1)+nside,icg)* &
3376 write(iout,*)"in int to cart2",i,gcart(j,nres-1),gloc(ialph(nres-1,1),icg)* &
3377 dalpha(j,2,nres-1),gloc(ialph(nres-1,1)+nside,icg), &
3385 ! The side-chain vector derivatives
3387 if(itype(i,1).ne.10 .and. &
3388 itype(i,molnum(i)).ne.ntyp1_molec(molnum(i))) then
3390 gxcart(j,i)=gxcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,3,i) &
3391 +gloc(ialph(i,1)+nside,icg)*domega(j,3,i)
3394 write(iout,*)"in int to cart",i, gxcart(j,i),gloc(ialph(i,1),icg),dalpha(j,3,i), &
3395 gloc(ialph(i,1)+nside,icg),domega(j,3,i)
3401 !----------------------------------------------------------------------
3402 ! INTERTYP=1 SC...Ca...Ca...Ca
3403 ! INTERTYP=2 Ca...Ca...Ca...SC
3404 ! INTERTYP=3 SC...Ca...Ca...SC
3405 ! calculating dE/ddc1
3409 ! write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
3411 if (nres.lt.2) return
3412 if ((nres.lt.3).and.(itype(1,1).eq.10)) return
3413 if ((itype(1,1).ne.10).and. &
3414 (itype(1,molnum(1)).ne.ntyp1_molec(molnum(1)))) then
3416 !c Derviative was calculated for oposite vector of side chain therefore
3417 ! there is "-" sign before gloc_sc
3418 gxcart(j,1)=gxcart(j,1)-gloc_sc(1,0,icg)* &
3420 gcart(j,1)=gcart(j,1)+gloc_sc(1,0,icg)* &
3422 if ((itype(2,1).ne.10).and. &
3423 (itype(2,molnum(2)).ne.ntyp1_molec(molnum(2)))) then
3424 gxcart(j,1)= gxcart(j,1) &
3425 -gloc_sc(3,0,icg)*dtauangle(j,3,1,3)
3426 gcart(j,1)=gcart(j,1)+gloc_sc(3,0,icg)* &
3431 if ((nres.ge.3).and.(itype(3,molnum(3)).ne.10).and.&
3432 (itype(3,molnum(3)).ne.ntyp1_molec(molnum(3)))) &
3435 gcart(j,1)=gcart(j,1)+gloc_sc(2,1,icg)*dtauangle(j,2,1,4)
3438 ! As potetnial DO NOT depend on omicron anlge their derivative is
3440 ! & +gloc_sc(intertyp,nres-2,icg)*dtheta(j,1,3)
3442 ! Calculating the remainder of dE/ddc2
3444 if((itype(2,1).ne.10).and. &
3445 (itype(2,molnum(2)).ne.ntyp1_molec(molnum(2)))) then
3446 if ((itype(1,1).ne.10).and.&
3447 ((itype(1,molnum(1)).ne.ntyp1_molec(molnum(1)))))&
3448 gxcart(j,2)=gxcart(j,2)+ &
3449 gloc_sc(3,0,icg)*dtauangle(j,3,3,3)
3450 if ((itype(3,1).ne.10).and.(nres.ge.3).and.(itype(3,molnum(3)).ne.ntyp1_molec(3))) &
3452 gxcart(j,2)=gxcart(j,2)-gloc_sc(3,1,icg)*dtauangle(j,3,1,4)
3453 !c the - above is due to different vector direction
3454 gcart(j,2)=gcart(j,2)+gloc_sc(3,1,icg)*dtauangle(j,3,2,4)
3457 ! if ((itype(1,1).ne.10).and.&
3458 ! ((itype(1,molnum(1)).ne.ntyp1_molec(molnum(1))))) &
3459 gxcart(j,2)=gxcart(j,2)-gloc_sc(1,1,icg)*dtauangle(j,1,1,4)
3460 !c the - above is due to different vector direction
3461 gcart(j,2)=gcart(j,2)+gloc_sc(1,1,icg)*dtauangle(j,1,2,4)
3462 ! write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,2,4),"gcart"
3463 ! write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,1,4),"gx"
3466 if ((itype(1,1).ne.10).and.&
3467 (itype(1,molnum(1)).ne.ntyp1_molec(molnum(1)))) then
3468 gcart(j,2)=gcart(j,2)+gloc_sc(1,0,icg)*dtauangle(j,1,3,3)
3469 ! write(iout,*) gloc_sc(1,0,icg),dtauangle(j,1,3,3)
3471 if ((itype(3,1).ne.10).and.(nres.ge.3)) then
3472 gcart(j,2)=gcart(j,2)+gloc_sc(2,1,icg)*dtauangle(j,2,2,4)
3473 ! write(iout,*) gloc_sc(2,1,icg),dtauangle(j,2,2,4)
3475 if ((itype(4,1).ne.10).and.(nres.ge.4)) then
3476 gcart(j,2)=gcart(j,2)+gloc_sc(2,2,icg)*dtauangle(j,2,1,5)
3477 ! write(iout,*) gloc_sc(2,2,icg),dtauangle(j,2,1,5)
3480 ! write(iout,*) gcart(j,2),itype(2,1),itype(1,1),itype(3,1), "gcart2"
3482 ! If there are more than five residues
3486 ! write(iout,*) "before", gcart(j,i)
3487 if ((itype(i,1).ne.10).and.&
3488 (itype(i,molnum(i)).ne.ntyp1_molec(molnum(i)))) then
3489 gxcart(j,i)=gxcart(j,i)+gloc_sc(2,i-2,icg) &
3490 *dtauangle(j,2,3,i+1) &
3491 -gloc_sc(1,i-1,icg)*dtauangle(j,1,1,i+2)
3492 gcart(j,i)=gcart(j,i)+gloc_sc(1,i-1,icg) &
3493 *dtauangle(j,1,2,i+2)
3494 ! write(iout,*) "new",j,i,
3495 ! & gcart(j,i),gloc_sc(1,i-1,icg),dtauangle(j,1,2,i+2)
3496 ! if (itype(i-1,1).ne.10) then
3497 if ((itype(i-1,1).ne.10).and.&
3498 (itype(i-1,molnum(i-1)).ne.ntyp1_molec(molnum(i-1)))) then
3500 gxcart(j,i)=gxcart(j,i)+gloc_sc(3,i-2,icg) &
3501 *dtauangle(j,3,3,i+1)
3503 ! if (itype(i+1,1).ne.10) then
3504 if ((itype(i+1,1).ne.10).and.&
3505 (itype(i+1,molnum(i+1)).ne.ntyp1_molec(molnum(i+1)))) then
3506 gxcart(j,i)=gxcart(j,i)-gloc_sc(3,i-1,icg) &
3507 *dtauangle(j,3,1,i+2)
3508 gcart(j,i)=gcart(j,i)+gloc_sc(3,i-1,icg) &
3509 *dtauangle(j,3,2,i+2)
3512 ! if (itype(i-1,1).ne.10) then
3513 if ((itype(i-1,1).ne.10).and.&
3514 (itype(i-1,molnum(i-1)).ne.ntyp1_molec(molnum(i-1)))) then
3515 gcart(j,i)=gcart(j,i)+gloc_sc(1,i-2,icg)* &
3516 dtauangle(j,1,3,i+1)
3518 ! if (itype(i+1,1).ne.10) then
3519 if ((itype(i+1,1).ne.10).and.&
3520 (itype(i+1,molnum(i+1)).ne.ntyp1_molec(molnum(i+1)))) then
3521 gcart(j,i)=gcart(j,i)+gloc_sc(2,i-1,icg)* &
3522 dtauangle(j,2,2,i+2)
3523 ! write(iout,*) "numer",i,gloc_sc(2,i-1,icg),
3524 ! & dtauangle(j,2,2,i+2)
3526 ! if (itype(i+2,1).ne.10) then
3527 if ((itype(i+2,1).ne.10).and.&
3528 (itype(i+2,molnum(i+2)).ne.ntyp1_molec(molnum(i+2)))) then
3529 gcart(j,i)=gcart(j,i)+gloc_sc(2,i,icg)* &
3530 dtauangle(j,2,1,i+3)
3535 ! Setting dE/ddnres-1
3538 if ((itype(nres-1,1).ne.10).and.&
3539 (itype(nres-1,molnum(nres-1)).ne.ntyp1_molec(molnum(nres-1)))) then
3540 gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg) &
3541 *dtauangle(j,2,3,nres)
3542 ! write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg),
3543 ! & dtauangle(j,2,3,nres), gxcart(j,nres-1)
3544 ! if (itype(nres-2,1).ne.10) then
3545 if ((itype(nres-2,1).ne.10).and.&
3546 (itype(nres-2,molnum(nres-2)).ne.ntyp1_molec(molnum(nres-2)))) then
3547 gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg) &
3548 *dtauangle(j,3,3,nres)
3550 if ((itype(nres,1).ne.10).and.&
3551 (itype(nres,molnum(nres)).ne.ntyp1_molec(molnum(nres)))) then
3552 gxcart(j,nres-1)=gxcart(j,nres-1)-gloc_sc(3,nres-2,icg) &
3553 *dtauangle(j,3,1,nres+1)
3554 gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(3,nres-2,icg) &
3555 *dtauangle(j,3,2,nres+1)
3558 if ((itype(nres-2,1).ne.10).and.&
3559 (itype(nres-2,molnum(nres-2)).ne.ntyp1_molec(molnum(nres-2)))) then
3560 gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(1,nres-3,icg)* &
3561 dtauangle(j,1,3,nres)
3563 if ((itype(nres,1).ne.10).and.(itype(nres,molnum(nres)).ne.ntyp1_molec(molnum(nres)))) then
3564 gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)* &
3565 dtauangle(j,2,2,nres+1)
3566 ! write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg),
3567 ! & dtauangle(j,2,2,nres+1), itype(nres-1,1),itype(nres,1)
3572 if ((nres.ge.3).and.(itype(nres,1).ne.10).and. &
3573 (itype(nres,molnum(nres)).ne.ntyp1_molec(molnum(nres))))then
3575 gxcart(j,nres)=gxcart(j,nres)+gloc_sc(3,nres-2,icg) &
3576 *dtauangle(j,3,3,nres+1)+gloc_sc(2,nres-2,icg) &
3577 *dtauangle(j,2,3,nres+1)
3580 ! The side-chain vector derivatives
3581 ! print *,"gcart",gcart(:,:)
3583 end subroutine int_to_cart
3584 #if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
3585 !-----------------------------------------------------------------------------
3587 !-----------------------------------------------------------------------------
3588 subroutine gen_dist_constr
3589 ! Generate CA distance constraints.
3590 ! implicit real*8 (a-h,o-z)
3591 ! include 'DIMENSIONS'
3592 ! include 'COMMON.IOUNITS'
3593 ! include 'COMMON.GEO'
3594 ! include 'COMMON.VAR'
3595 ! include 'COMMON.INTERACT'
3596 ! include 'COMMON.LOCAL'
3597 ! include 'COMMON.NAMES'
3598 ! include 'COMMON.CHAIN'
3599 ! include 'COMMON.FFIELD'
3600 ! include 'COMMON.SBRIDGE'
3601 ! include 'COMMON.HEADER'
3602 ! include 'COMMON.CONTROL'
3603 ! include 'COMMON.DBASE'
3604 ! include 'COMMON.THREAD'
3605 ! include 'COMMON.TIME1'
3606 ! integer :: itype_pdb !(maxres)
3607 ! common /pizda/ itype_pdb(nres)
3608 character(len=2) :: iden
3611 !d print *,'gen_dist_constr: nnt=',nnt,' nct=',nct
3612 !d write (2,*) 'gen_dist_constr: nnt=',nnt,' nct=',nct,
3613 !d & ' nstart_sup',nstart_sup,' nstart_seq',nstart_seq,
3615 do i=nstart_sup,nstart_sup+nsup-1
3616 !d write (2,*) 'i',i,' seq ',restyp(itype(i+nstart_seq-nstart_sup)),
3617 !d & ' seq_pdb', restyp(itype_pdb(i))
3618 do j=i+2,nstart_sup+nsup-1
3620 ihpb(nhpb)=i+nstart_seq-nstart_sup
3621 jhpb(nhpb)=j+nstart_seq-nstart_sup
3623 dhpb(nhpb)=dist(i,j)
3626 !d write (iout,'(a)') 'Distance constraints:'
3631 !d if (ii.gt.nres) then
3636 !d write (iout,'(a,1x,a,i4,3x,a,1x,a,i4,2f10.3)')
3637 !d & restyp(itype(ii)),iden,ii,restyp(itype(jj)),iden,jj,
3638 !d & dhpb(i),forcon(i)
3640 ! deallocate(itype_pdb)
3643 end subroutine gen_dist_constr
3645 !-----------------------------------------------------------------------------
3647 !-----------------------------------------------------------------------------
3648 subroutine cartprint
3650 use geometry_data, only: c
3651 use energy_data, only: itype
3652 ! implicit real*8 (a-h,o-z)
3653 ! include 'DIMENSIONS'
3654 ! include 'COMMON.CHAIN'
3655 ! include 'COMMON.INTERACT'
3656 ! include 'COMMON.NAMES'
3657 ! include 'COMMON.IOUNITS'
3662 write (iout,110) restyp(itype(i,1),1),i,c(1,i),c(2,i),&
3663 c(3,i),c(1,nres+i),c(2,nres+i),c(3,nres+i)
3665 100 format (//' alpha-carbon coordinates ',&
3666 ' centroid coordinates'/ &
3667 ' ', 6X,'X',11X,'Y',11X,'Z',&
3668 10X,'X',11X,'Y',11X,'Z')
3669 110 format (a,'(',i3,')',6f12.5)
3671 end subroutine cartprint
3672 !-----------------------------------------------------------------------------
3673 !-----------------------------------------------------------------------------
3674 subroutine alloc_geo_arrays
3675 !EL Allocation of tables used by module energy
3677 integer :: i,j,nres2
3681 allocate(phibound(2,nres+2)) !(2,maxres)
3682 !----------------------
3684 ! common /chain/ in molread
3685 ! real(kind=8),dimension(:,:),allocatable :: c !(3,maxres2+2)
3686 ! real(kind=8),dimension(:,:),allocatable :: dc
3687 allocate(dc_old(3,0:nres2))
3688 ! if(.not.allocated(dc_norm2)) allocate(dc_norm2(3,0:nres2+2)) !(3,0:maxres2)
3689 if(.not.allocated(dc_norm2)) then
3690 allocate(dc_norm2(3,0:nres2+2)) !(3,0:maxres2)
3694 !el if(.not.allocated(dc_norm))
3695 !elwrite(iout,*) "jestem w alloc geo 1"
3696 if(.not.allocated(dc_norm)) then
3697 allocate(dc_norm(3,0:nres2+2)) !(3,0:maxres2)
3700 !elwrite(iout,*) "jestem w alloc geo 1"
3701 allocate(xloc(3,nres),xrot(3,nres))
3702 !elwrite(iout,*) "jestem w alloc geo 1"
3704 !elwrite(iout,*) "jestem w alloc geo 1"
3705 allocate(dc_work(6*nres)) !(MAXRES6) maxres6=6*maxres
3707 allocate(t(3,3,nres),r(3,3,nres))
3708 allocate(prod(3,3,nres),rt(3,3,nres)) !(3,3,maxres)
3709 ! common /refstruct/
3710 if(.not.allocated(cref)) allocate(cref(3,nres2+2,maxperm)) !(3,maxres2+2,maxperm)
3711 !elwrite(iout,*) "jestem w alloc geo 2"
3712 allocate(crefjlee(3,nres2+2)) !(3,maxres2+2)
3713 if(.not.allocated(chain_rep)) allocate(chain_rep(3,nres2+2,maxsym)) !(3,maxres2+2,maxsym)
3714 if(.not.allocated(tabperm)) allocate(tabperm(maxperm,maxsym)) !(maxperm,maxsym)
3715 ! common /from_zscore/ in module.compare
3716 !----------------------
3718 ! Inverses of the actual virtual bond lengths
3719 ! common /invlen/ in io_conf: molread or readpdb
3720 ! real(kind=8),dimension(:),allocatable :: vbld_inv !(maxres2)
3721 !----------------------
3723 ! Store the geometric variables in the following COMMON block.
3724 ! common /var/ in readpdb or ...
3725 if(.not.allocated(theta)) allocate(theta(nres+2))
3726 if(.not.allocated(phi)) allocate(phi(nres+2))
3727 if(.not.allocated(alph)) allocate(alph(nres+2))
3728 if(.not.allocated(omeg)) allocate(omeg(nres+2))
3729 if(.not.allocated(thetaref)) allocate(thetaref(nres+2))
3730 if(.not.allocated(phiref)) allocate(phiref(nres+2))
3731 if(.not.allocated(costtab)) allocate(costtab(nres))
3732 if(.not.allocated(sinttab)) allocate(sinttab(nres))
3733 if(.not.allocated(cost2tab)) allocate(cost2tab(nres))
3734 if(.not.allocated(sint2tab)) allocate(sint2tab(nres))
3735 ! real(kind=8),dimension(:),allocatable :: vbld !(2*maxres) in io_conf: molread or readpdb
3736 allocate(omicron(2,nres+2)) !(2,maxres)
3737 allocate(tauangle(3,nres+2)) !(3,maxres)
3738 !elwrite(iout,*) "jestem w alloc geo 3"
3739 if(.not.allocated(xxtab)) allocate(xxtab(nres))
3740 if(.not.allocated(yytab)) allocate(yytab(nres))
3741 if(.not.allocated(zztab)) allocate(zztab(nres)) !(maxres)
3742 if(.not.allocated(xxref)) allocate(xxref(nres))
3743 if(.not.allocated(yyref)) allocate(yyref(nres))
3744 if(.not.allocated(zzref)) allocate(zzref(nres)) !(maxres)
3745 allocate(ialph(nres,2)) !(maxres,2)
3748 allocate(ivar(4*nres2)) !(4*maxres2)
3750 #if defined(WHAM_RUN) || defined(CLUSTER)
3751 allocate(vbld(2*nres))
3753 allocate(vbld_inv(2*nres))
3758 end subroutine alloc_geo_arrays
3759 !-----------------------------------------------------------------------------
3760 !-----------------------------------------------------------------------------
3761 subroutine returnbox
3762 integer :: allareout,i,j,k,nojumpval,chain_beg,mnum
3763 integer :: chain_end,ireturnval
3764 real*8 :: difference
3765 !C change suggested by Ana - end
3769 !C write(*,*) 'initial', i,j,c(j,i)
3771 !C change suggested by Ana - begin
3773 !C change suggested by Ana -end
3776 if ((itype(i,mnum).eq.ntyp1_molec(mnum))&
3777 .and.(itype(i+1,mnum).eq.ntyp1_molec(mnum))) then
3779 if (allareout.eq.1) then
3780 ireturnval=int(c(j,i)/boxxsize)
3781 if (c(j,i).le.0) ireturnval=ireturnval-1
3782 do k=chain_beg,chain_end
3783 c(j,k)=c(j,k)-ireturnval*boxxsize
3784 c(j,k+nres)=c(j,k+nres)-ireturnval*boxxsize
3787 if (chain_beg.eq.1) &
3788 dc_old(1,0)=dc_old(1,0)-ireturnval*boxxsize
3789 !C Suggested by Ana -end
3794 if (int(c(j,i)/boxxsize).eq.0) allareout=0
3797 if (allareout.eq.1) then
3798 ireturnval=int(c(j,i)/boxxsize)
3799 if (c(j,i).le.0) ireturnval=ireturnval-1
3801 c(j,k)=c(j,k)-ireturnval*boxxsize
3802 c(j,k+nres)=c(j,k+nres)-ireturnval*boxxsize
3807 !C write(*,*) 'befor no jump', i,j,c(j,i)
3812 if (itype(i,mnum).eq.ntyp1_molec(mnum)&
3813 .and. itype(i-1,mnum).eq.ntyp1_molec(mnum)) then
3814 difference=abs(c(j,i-1)-c(j,i))
3815 !C print *,'diff', difference
3816 if (difference.gt.boxxsize/2.0) then
3817 if (c(j,i-1).gt.c(j,i)) then
3826 c(j,i)=c(j,i)+nojumpval*boxxsize
3827 c(j,i+nres)=c(j,i+nres)+nojumpval*boxxsize
3832 if (itype(i,mnum).eq.ntyp1_molec(mnum) .and. itype(i-1,mnum).eq.ntyp1_molec(mnum)) then
3833 difference=abs(c(j,i-1)-c(j,i))
3834 if (difference.gt.boxxsize/2.0) then
3835 if (c(j,i-1).gt.c(j,i)) then
3844 c(j,i)=c(j,i)+nojumpval*boxxsize
3845 c(j,i+nres)=c(j,i+nres)+nojumpval*boxxsize
3849 !C write(*,*) 'after no jump', i,j,c(j,i)
3853 !C suggesed by Ana begins
3859 if ((itype(i,mnum).eq.ntyp1_molec(mnum))&
3860 .and.(itype(i+1,mnum).eq.ntyp1_molec(mnum))) then
3862 if (allareout.eq.1) then
3863 ireturnval=int(c(j,i)/boxysize)
3864 if (c(j,i).le.0) ireturnval=ireturnval-1
3865 do k=chain_beg,chain_end
3866 c(j,k)=c(j,k)-ireturnval*boxysize
3867 c(j,k+nres)=c(j,k+nres)-ireturnval*boxysize
3870 if (chain_beg.eq.1) &
3871 dc_old(1,0)=dc_old(1,0)-ireturnval*boxxsize
3872 !C Suggested by Ana -end
3877 if (int(c(j,i)/boxysize).eq.0) allareout=0
3880 if (allareout.eq.1) then
3881 ireturnval=int(c(j,i)/boxysize)
3882 if (c(j,i).le.0) ireturnval=ireturnval-1
3884 c(j,k)=c(j,k)-ireturnval*boxysize
3885 c(j,k+nres)=c(j,k+nres)-ireturnval*boxysize
3891 if (itype(i,mnum).eq.ntyp1_molec(mnum)&
3892 .and. itype(i-1,mnum).eq.ntyp1_molec(mnum)) then
3893 difference=abs(c(j,i-1)-c(j,i))
3894 if (difference.gt.boxysize/2.0) then
3895 if (c(j,i-1).gt.c(j,i)) then
3904 c(j,i)=c(j,i)+nojumpval*boxysize
3905 c(j,i+nres)=c(j,i+nres)+nojumpval*boxysize
3910 if (itype(i,mnum).eq.ntyp1_molec(mnum)&
3911 .and. itype(i-1,mnum).eq.ntyp1) then
3912 difference=abs(c(j,i-1)-c(j,i))
3913 if (difference.gt.boxysize/2.0) then
3914 if (c(j,i-1).gt.c(j,i)) then
3923 c(j,i)=c(j,i)+nojumpval*boxysize
3924 c(j,i+nres)=c(j,i+nres)+nojumpval*boxysize
3927 !C Suggested by Ana -begins
3929 !C Suggested by Ana -ends
3934 if ((itype(i,mnum).eq.ntyp1_molec(mnum))&
3935 .and.(itype(i+1,mnum).eq.ntyp1_molec(mnum))) then
3937 if (allareout.eq.1) then
3938 ireturnval=int(c(j,i)/boxysize)
3939 if (c(j,i).le.0) ireturnval=ireturnval-1
3940 do k=chain_beg,chain_end
3941 c(j,k)=c(j,k)-ireturnval*boxzsize
3942 c(j,k+nres)=c(j,k+nres)-ireturnval*boxzsize
3945 if (chain_beg.eq.1) dc_old(1,0)=dc_old(1,0)-ireturnval*boxxsize
3946 !C Suggested by Ana -end
3951 if (int(c(j,i)/boxzsize).eq.0) allareout=0
3954 if (allareout.eq.1) then
3955 ireturnval=int(c(j,i)/boxzsize)
3956 if (c(j,i).le.0) ireturnval=ireturnval-1
3958 c(j,k)=c(j,k)-ireturnval*boxzsize
3959 c(j,k+nres)=c(j,k+nres)-ireturnval*boxzsize
3965 if (itype(i,mnum).eq.ntyp1_molec(mnum) .and. itype(i-1,mnum).eq.ntyp1_molec(mnum)) then
3966 difference=abs(c(j,i-1)-c(j,i))
3967 if (difference.gt.(boxzsize/2.0)) then
3968 if (c(j,i-1).gt.c(j,i)) then
3977 c(j,i)=c(j,i)+nojumpval*boxzsize
3978 c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize
3983 if (itype(i,mnum).eq.ntyp1_molec(mnum) &
3984 .and. itype(i-1,mnum).eq.ntyp1_molec(mnum)) then
3985 difference=abs(c(j,i-1)-c(j,i))
3986 if (difference.gt.boxzsize/2.0) then
3987 if (c(j,i-1).gt.c(j,i)) then
3996 c(j,i)=c(j,i)+nojumpval*boxzsize
3997 c(j,i+nres)=c(j,i+nres)+nojumpval*boxzsize
4000 if (molnum(i).eq.5) then
4001 c(1,i)=dmod(c(1,i),boxxsize)
4002 c(2,i)=dmod(c(2,i),boxysize)
4003 c(3,i)=dmod(c(3,i),boxzsize)
4004 c(1,i+nres)=dmod(c(1,i+nres),boxxsize)
4005 c(2,i+nres)=dmod(c(2,i+nres),boxysize)
4006 c(3,i+nres)=dmod(c(3,i+nres),boxzsize)
4010 end subroutine returnbox
4011 !-------------------------------------------------------------------------------------------------------