X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Fenergy_p_new.F;h=4551e68db045be93895777a560d76fc57274609d;hb=15b72ec8512874f2fd1485ed0a66e7a775d806e5;hp=aa1ef75fea80b1adaa3cc888e939cf009a065e57;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F index aa1ef75..4551e68 100644 --- a/source/cluster/wham/src-M/energy_p_new.F +++ b/source/cluster/wham/src-M/energy_p_new.F @@ -3045,7 +3045,7 @@ c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff endif enddo - estr=0.5d0*AKP*estr + estr=0.5d0*AKP*estr+estr1 c c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included c @@ -3349,7 +3349,8 @@ C etheta=0.0D0 c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1) do i=ithet_start,ithet_end - if (itype(i-1).eq.21) cycle + if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or. + &(itype(i).eq.ntyp1)) cycle dethetai=0.0d0 dephii=0.0d0 dephii1=0.0d0 @@ -3359,7 +3360,7 @@ c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1) coskt(k)=dcos(k*theti2) sinkt(k)=dsin(k*theti2) enddo - if (i.gt.3 .and. itype(i-2).ne.21) then + if (i.gt.3 .and. itype(max0(i-3,1)).ne.ntyp1) then #ifdef OSF phii=phi(i) if (phii.ne.phii) phii=150.0 @@ -3373,13 +3374,13 @@ c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1) enddo else phii=0.0d0 - ityp1=nthetyp+1 + ityp1=ithetyp(itype(i-2)) do k=1,nsingle cosph1(k)=0.0d0 sinph1(k)=0.0d0 enddo endif - if (i.lt.nres .and. itype(i).ne.21) then + if (i.lt.nres .and. itype(i+1).ne.ntyp1) then #ifdef OSF phii1=phi(i+1) if (phii1.ne.phii1) phii1=150.0 @@ -3394,7 +3395,7 @@ c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1) enddo else phii1=0.0d0 - ityp3=nthetyp+1 + ityp3=ithetyp(itype(i)) do k=1,nsingle cosph2(k)=0.0d0 sinph2(k)=0.0d0 @@ -4483,26 +4484,48 @@ 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 - if (itype(i-2).eq.21 .or. itype(i-1).eq.21) cycle + do i=itau_start,itau_end + if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1) cycle 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) + 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) - esccor=esccor+v1ij*cosphi+v2ij*sinphi - gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) - enddo + if (((intertyp.eq.3).and.((itype(i-2).eq.10).or. + & (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or. + & (itype(i-1).eq.ntyp1))) + & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10) + & .or.(itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1) + & .or.(itype(i).eq.ntyp1))) + & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or. + & (itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or. + & (itype(i-3).eq.ntyp1)))) cycle + if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle + if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1)) + & 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 +c gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) + enddo +c write (iout,*) "EBACK_SC_COR",i,esccor,intertyp +c gloc_sc(intertyp,i-3)=gloc_sc(intertyp,i-3)+wsccor*gloci 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,1,itori,itori1),j=1,6), + & (v2sccor(j,1,itori,itori1),j=1,6) gsccor_loc(i-3)=gloci + enddo !intertyp enddo return end @@ -6270,18 +6293,18 @@ c-------------------------------------------------------------------------- logical lprn common /kutas/ lprn CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC -C -C Parallel Antiparallel -C -C o o -C /l\ /j\ -C / \ / \ -C /| o | | o |\ -C \ j|/k\| / \ |/k\|l / -C \ / \ / \ / \ / -C o o 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 |\ C +C \ j|/k\| / \ |/k\|l / C +C \ / \ / \ / \ / C +C o o o o C +C i i C +C C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC itk=itortyp(itype(k)) s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i)) @@ -6373,22 +6396,22 @@ c---------------------------------------------------------------------------- include 'COMMON.GEO' logical swap double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2), - & auxvec1(2),auxvec2(1),auxmat1(2,2) + & auxvec1(2),auxvec2(2),auxmat1(2,2) 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, @@ -6561,18 +6584,18 @@ 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 @@ -6679,18 +6702,18 @@ 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