X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fenergy_p_new_barrier.F;h=9edadf8492003c7338bead2cbda03c0ad18892c6;hb=52187c9365594597457799445140ea830f1141a3;hp=3feefaa6e6dff9979cc52a2906320d40b41a410c;hpb=951f0fe4ce7a66542c398754524d8ae3d9b5dc5a;p=unres.git diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F index 3feefaa..9edadf8 100644 --- a/source/unres/src_MD/energy_p_new_barrier.F +++ b/source/unres/src_MD/energy_p_new_barrier.F @@ -471,7 +471,7 @@ cMS$ATTRIBUTES C :: proc_proc include 'mpif.h' #endif double precision gradbufc(3,maxres),gradbufx(3,maxres), - & glocbuf(4*maxres),gradbufc_sum(3,maxres) + & glocbuf(4*maxres),gradbufc_sum(3,maxres),gloc_scbuf(3,maxres) include 'COMMON.SETUP' include 'COMMON.IOUNITS' include 'COMMON.FFIELD' @@ -483,6 +483,7 @@ cMS$ATTRIBUTES C :: proc_proc include 'COMMON.CONTROL' include 'COMMON.TIME1' include 'COMMON.MAXGRAD' + include 'COMMON.SCCOR' #ifdef TIMING #ifdef MPI time01=MPI_Wtime() @@ -755,7 +756,6 @@ c enddo & +wturn3*gel_loc_turn3(i) & +wturn6*gel_loc_turn6(i) & +wel_loc*gel_loc_loc(i) - & +wsccor*gsccor_loc(i) enddo #ifdef DEBUG write (iout,*) "gloc after adding corr" @@ -774,6 +774,21 @@ c enddo do i=1,4*nres glocbuf(i)=gloc(i,icg) enddo +#define DEBUG +#ifdef DEBUG + write (iout,*) "gloc_sc before reduce" + do i=1,nres + do j=1,3 + write (iout,*) i,j,gloc_sc(j,i,icg) + enddo + enddo +#endif +#undef DEBUG + do i=1,nres + do j=1,3 + gloc_scbuf(j,i)=gloc_sc(j,i,icg) + enddo + enddo time00=MPI_Wtime() call MPI_Barrier(FG_COMM,IERR) time_barrier_g=time_barrier_g+MPI_Wtime()-time00 @@ -784,7 +799,19 @@ c enddo & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR) call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres, & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR) + call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres, + & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR) time_reduce=time_reduce+MPI_Wtime()-time00 +#define DEBUG +#ifdef DEBUG + write (iout,*) "gloc_sc after reduce" + do i=1,nres + do j=1,3 + write (iout,*) i,j,gloc_sc(j,i,icg) + enddo + enddo +#endif +#undef DEBUG #ifdef DEBUG write (iout,*) "gloc after reduce" do i=1,4*nres @@ -5691,7 +5718,7 @@ C Proline-Proline pair is a special case... & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1, & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6) gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci -c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg) + write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg) enddo ! 6/20/98 - dihedral angle constraints edihcnstr=0.0d0 @@ -5806,6 +5833,7 @@ c do i=1,ndih_constr else difi=0.0 endif +c write (iout,*) "gloci", gloc(i-3,icg) cd write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii, cd & rad2deg*phi0(i), rad2deg*drange(i), cd & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg) @@ -5842,7 +5870,6 @@ c lprn=.true. phii1=phi(i+1) gloci1=0.0D0 gloci2=0.0D0 -C Regular cosine and sine terms do j=1,ntermd_1(itori,itori1,itori2) v1cij=v1c(1,j,itori,itori1,itori2) v1sij=v1s(1,j,itori,itori1,itori2) @@ -5877,6 +5904,7 @@ C Regular cosine and sine terms enddo gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1 gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2 +c write (iout,*) "gloci", gloc(i-3,icg) enddo return end @@ -5909,26 +5937,57 @@ C Set lprn=.true. for debugging c lprn=.true. c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor esccor=0.0D0 - do i=iphi_start,iphi_end + do i=itau_start,itau_end esccor_ii=0.0D0 - itori=itype(i-2) - itori1=itype(i-1) + isccori=isccortyp(itype(i-2)) + isccori1=isccortyp(itype(i-1)) phii=phi(i) +cccc Added 9 May 2012 +cc Tauangle is torsional engle depending on the value of first digit +c(see comment below) +cc Omicron is flat angle depending on the value of first digit +c(see comment below) + + + do intertyp=1,3 !intertyp +cc Added 09 May 2012 (Adasko) +cc Intertyp means interaction type of backbone mainchain correlation: +c 1 = SC...Ca...Ca...Ca +c 2 = Ca...Ca...Ca...SC +c 3 = SC...Ca...Ca...SCi gloci=0.0D0 - do j=1,nterm_sccor - v1ij=v1sccor(j,itori,itori1) - v2ij=v2sccor(j,itori,itori1) - cosphi=dcos(j*phii) - sinphi=dsin(j*phii) + if (((intertyp.eq.3).and.((itype(i-2).eq.10).or. + & (itype(i-1).eq.10).or.(itype(i-2).eq.21).or. + & (itype(i-1).eq.21))) + & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10) + & .or.(itype(i-2).eq.21))) + & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or. + & (itype(i-1).eq.21)))) cycle + if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle + if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21)) + & cycle + do j=1,nterm_sccor(isccori,isccori1) + v1ij=v1sccor(j,intertyp,isccori,isccori1) + v2ij=v2sccor(j,intertyp,isccori,isccori1) + cosphi=dcos(j*tauangle(intertyp,i)) + sinphi=dsin(j*tauangle(intertyp,i)) esccor=esccor+v1ij*cosphi+v2ij*sinphi gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) enddo + gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci +c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi +c &gloc_sc(intertyp,i-3,icg) if (lprn) & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)') & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1, - & (v1sccor(j,itori,itori1),j=1,6),(v2sccor(j,itori,itori1),j=1,6) + & (v1sccor(j,intertyp,itori,itori1),j=1,6) + & ,(v2sccor(j,intertyp,itori,itori1),j=1,6) gsccor_loc(i-3)=gsccor_loc(i-3)+gloci + enddo !intertyp enddo +c do i=1,nres +c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg) +c enddo return end c---------------------------------------------------------------------------- @@ -8035,9 +8094,9 @@ C C Parallel Antiparallel C C o o -C /l\ /j\ -C / \ / \ -C /| o | | o |\ +C /l\ /j\ +C / \ / \ +C /| o | | o |\ C \ j|/k\| / \ |/k\|l / C \ / \ / \ / \ / C o o o o @@ -8136,18 +8195,18 @@ c---------------------------------------------------------------------------- logical lprn common /kutas/ lprn CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC -C -C Parallel Antiparallel -C -C o o -C \ /l\ /j\ / -C \ / \ / \ / -C o| o | | o |o -C \ j|/k\| \ |/k\|l -C \ / \ \ / \ -C o o -C i i -C +C C +C Parallel Antiparallel C +C C +C o o C +C \ /l\ /j\ / C +C \ / \ / \ / C +C o| o | | o |o C +C \ j|/k\| \ |/k\|l C +C \ / \ \ / \ C +C o o C +C i i C +C C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l C AL 7/4/01 s1 would occur in the sixth-order moment, @@ -8318,18 +8377,18 @@ c---------------------------------------------------------------------------- double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2) logical swap CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC -C -C Parallel Antiparallel -C -C o o -C /l\ / \ /j\ -C / \ / \ / \ -C /| o |o o| o |\ -C j|/k\| / |/k\|l / -C / \ / / \ / -C / o / o -C i i -C +C C +C Parallel Antiparallel C +C C +C o o C +C /l\ / \ /j\ C +C / \ / \ / \ C +C /| o |o o| o |\ C +C j|/k\| / |/k\|l / C +C / \ / / \ / C +C / o / o C +C i i C +C C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C C 4/7/01 AL Component s1 was removed, because it pertains to the respective @@ -8435,18 +8494,18 @@ c---------------------------------------------------------------------------- & auxvec1(2),auxmat1(2,2) logical swap CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC -C -C Parallel Antiparallel -C -C o o -C /l\ / \ /j\ -C / \ / \ / \ -C /| o |o o| o |\ -C \ j|/k\| \ |/k\|l -C \ / \ \ / \ -C o \ o \ -C i i -C +C C +C Parallel Antiparallel C +C C +C o o C +C /l\ / \ /j\ C +C / \ / \ / \ C +C /| o |o o| o |\ C +C \ j|/k\| \ |/k\|l C +C \ / \ \ / \ C +C o \ o \ C +C i i C +C C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C C 4/7/01 AL Component s1 was removed, because it pertains to the respective