X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fenergy_p_new.F;h=00ed59ce122e5019a7dec24acd5c889f6a9094e2;hb=8e5738626d67522febcca27fdb63d79069ceb7a9;hp=751f59b7a9e73ae2d2916c3614ec6caac5315da0;hpb=2d66111aef48a7db8a87b9f9b3882d640ea53435;p=unres.git diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F index 751f59b..00ed59c 100644 --- a/source/wham/src-M/energy_p_new.F +++ b/source/wham/src-M/energy_p_new.F @@ -228,7 +228,6 @@ C & +wturn3*fact(2)*gel_loc_turn3(i) & +wturn6*fact(5)*gel_loc_turn6(i) & +wel_loc*fact(2)*gel_loc_loc(i) - & +wsccor*fact(1)*gsccor_loc(i) enddo endif return @@ -369,7 +368,7 @@ cd print *,'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon evdw_t=0.0d0 do i=iatsc_s,iatsc_e itypi=iabs(itype(i)) - if (itypi.eq.21) cycle + if (itypi.eq.ntyp1) cycle itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) @@ -384,7 +383,7 @@ cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint), cd & 'iend=',iend(i,iint) do j=istart(i,iint),iend(i,iint) itypj=iabs(itype(j)) - if (itypj.eq.21) cycle + if (itypj.eq.ntyp1) cycle xj=c(1,nres+j)-xi yj=c(2,nres+j)-yi zj=c(3,nres+j)-zi @@ -542,7 +541,7 @@ c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon evdw_t=0.0d0 do i=iatsc_s,iatsc_e itypi=iabs(itype(i)) - if (itypi.eq.21) cycle + if (itypi.eq.ntyp1) cycle itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) @@ -553,7 +552,7 @@ C do iint=1,nint_gr(i) do j=istart(i,iint),iend(i,iint) itypj=iabs(itype(j)) - if (itypj.eq.21) cycle + if (itypj.eq.ntyp1) cycle xj=c(1,nres+j)-xi yj=c(2,nres+j)-yi zj=c(3,nres+j)-zi @@ -655,7 +654,7 @@ c endif ind=0 do i=iatsc_s,iatsc_e itypi=iabs(itype(i)) - if (itypi.eq.21) cycle + if (itypi.eq.ntyp1) cycle itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) @@ -671,7 +670,7 @@ C do j=istart(i,iint),iend(i,iint) ind=ind+1 itypj=iabs(itype(j)) - if (itypj.eq.21) cycle + if (itypj.eq.ntyp1) cycle dscj_inv=vbld_inv(j+nres) chi1=chi(itypi,itypj) chi2=chi(itypj,itypi) @@ -793,7 +792,7 @@ c if (icall.gt.0) lprn=.true. ind=0 do i=iatsc_s,iatsc_e itypi=iabs(itype(i)) - if (itypi.eq.21) cycle + if (itypi.eq.ntyp1) cycle itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) @@ -809,7 +808,7 @@ C do j=istart(i,iint),iend(i,iint) ind=ind+1 itypj=iabs(itype(j)) - if (itypj.eq.21) cycle + if (itypj.eq.ntyp1) cycle dscj_inv=vbld_inv(j+nres) sig0ij=sigma(itypi,itypj) chi1=chi(itypi,itypj) @@ -943,7 +942,7 @@ c if (icall.gt.0) lprn=.true. ind=0 do i=iatsc_s,iatsc_e itypi=iabs(itype(i)) - if (itypi.eq.21) cycle + if (itypi.eq.ntyp1) cycle itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) @@ -959,7 +958,7 @@ C do j=istart(i,iint),iend(i,iint) ind=ind+1 itypj=iabs(itype(j)) - if (itypj.eq.21) cycle + if (itypj.eq.ntyp1) cycle dscj_inv=vbld_inv(j+nres) sig0ij=sigma(itypi,itypj) r0ij=r0(itypi,itypj) @@ -1853,7 +1852,7 @@ cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e gcorr_loc(i)=0.0d0 enddo do i=iatel_s,iatel_e - if (itype(i).eq.21 .or. itype(i+1).eq.21) cycle + if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle if (itel(i).eq.0) goto 1215 dxi=dc(1,i) dyi=dc(2,i) @@ -1867,7 +1866,7 @@ cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e num_conti=0 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i) do j=ielstart(i),ielend(i) - if (itype(j).eq.21 .or. itype(j+1).eq.21) cycle + if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) cycle if (itel(j).eq.0) goto 1216 ind=ind+1 iteli=itel(i) @@ -1917,6 +1916,11 @@ C 12/26/95 - for the evaluation of multi-body H-bonding interactions ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg) ees=ees+eesij evdw1=evdw1+evdwij +c write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)') +c &'evdw1',i,j,evdwij +c &,iteli,itelj,aaa,evdw1 + + write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)') cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i, cd & 1.0D0/dsqrt(rrmij),evdwij,eesij, @@ -2603,7 +2607,7 @@ C Cartesian derivatives & +0.5d0*(pizda(1,1)+pizda(2,2)) enddo endif - else if (j.eq.i+3 .and. itype(i+2).ne.21) then + else if (j.eq.i+3 .and. itype(i+2).ne.ntyp1) then CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C C Fourth-order contributions @@ -2804,7 +2808,7 @@ cd print '(a)','Enter ESCP' c write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e, c & ' scal14',scal14 do i=iatscp_s,iatscp_e - if (itype(i).eq.21 .or. itype(i+1).eq.21) cycle + if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle iteli=itel(i) c write (iout,*) "i",i," iteli",iteli," nscp_gr",nscp_gr(i), c & " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i)) @@ -2817,7 +2821,7 @@ c & " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i)) do j=iscpstart(i,iint),iscpend(i,iint) itypj=iabs(itype(j)) - if (itypj.eq.21) cycle + if (itypj.eq.ntyp1) cycle C Uncomment following three lines for SC-p interactions c xj=c(1,nres+j)-xi c yj=c(2,nres+j)-yi @@ -2836,7 +2840,9 @@ C Uncomment following three lines for Ca-p interactions evdw2_14=evdw2_14+e1+e2 endif evdwij=e1+e2 -c write (iout,*) i,j,evdwij +c write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)') +c & 'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli), +c & bad(itypj,iteli) evdw2=evdw2+evdwij if (calc_grad) then C @@ -3075,9 +3081,9 @@ c double precision u(3),ud(3) estr=0.0d0 estr1=0.0d0 - write (iout,*) "distchainmax",distchainmax +c write (iout,*) "distchainmax",distchainmax do i=nnt+1,nct - if (itype(i-1).eq.21 .or. itype(i).eq.21) then + if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax) do j=1,3 gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax) @@ -3102,7 +3108,7 @@ c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included c do i=nnt,nct iti=iabs(itype(i)) - if (iti.ne.10 .and. iti.ne.21) then + if (iti.ne.10 .and. iti.ne.ntyp1) then nbi=nbondterm(iti) if (nbi.eq.1) then diff=vbld(i+nres)-vbldsc0(1,iti) @@ -3178,7 +3184,7 @@ c write (iout,*) "nres",nres c write (*,'(a,i2)') 'EBEND ICG=',icg c write (iout,*) ithet_start,ithet_end do i=ithet_start,ithet_end - if (itype(i-1).eq.21) cycle + if (itype(i-1).eq.ntyp1) cycle C Zero the energy function and its derivative at 0 or pi. call splinthet(theta(i),0.5d0*delta,ss,ssd) it=itype(i-1) @@ -3195,7 +3201,7 @@ C Zero the energy function and its derivative at 0 or pi. ichir22=isign(1,itype(i)) endif - if (i.gt.3 .and. itype(i-2).ne.21) then + if (i.gt.3 .and. itype(i-2).ne.ntyp1) then #ifdef OSF phii=phi(i) icrc=0 @@ -3210,7 +3216,7 @@ C Zero the energy function and its derivative at 0 or pi. y(1)=0.0D0 y(2)=0.0D0 endif - if (i.lt.nres .and. itype(i).ne.21) then + if (i.lt.nres .and. itype(i).ne.ntyp1) then #ifdef OSF phii1=phi(i+1) icrc=0 @@ -3425,24 +3431,26 @@ 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) cycle + if (iabs(itype(i+1)).eq.20) iblock=2 + if (iabs(itype(i+1)).ne.20) iblock=1 dethetai=0.0d0 dephii=0.0d0 dephii1=0.0d0 theti2=0.5d0*theta(i) - ityp2=ithetyp(iabs(itype(i-1))) + ityp2=ithetyp((itype(i-1))) do k=1,nntheterm 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(i-2).ne.ntyp1) then #ifdef OSF phii=phi(i) if (phii.ne.phii) phii=150.0 #else phii=phi(i) #endif - ityp1=ithetyp(iabs(itype(i-2))) + ityp1=ithetyp((itype(i-2))) do k=1,nsingle cosph1(k)=dcos(k*phii) sinph1(k)=dsin(k*phii) @@ -3455,7 +3463,7 @@ c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1) sinph1(k)=0.0d0 enddo endif - if (i.lt.nres .and. itype(i).ne.21) then + if (i.lt.nres .and. itype(i).ne.ntyp1) then #ifdef OSF phii1=phi(i+1) if (phii1.ne.phii1) phii1=150.0 @@ -3463,7 +3471,7 @@ c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1) #else phii1=phi(i+1) #endif - ityp3=ithetyp(iabs(itype(i))) + ityp3=ithetyp((itype(i))) do k=1,nsingle cosph2(k)=dcos(k*phii1) sinph2(k)=dsin(k*phii1) @@ -3479,7 +3487,7 @@ c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1) c write (iout,*) "i",i," ityp1",itype(i-2),ityp1, c & " ityp2",itype(i-1),ityp2," ityp3",itype(i),ityp3 c call flush(iout) - ethetai=aa0thet(ityp1,ityp2,ityp3) + ethetai=aa0thet(ityp1,ityp2,ityp3,iblock) do k=1,ndouble do l=1,k-1 ccl=cosph1(l)*cosph2(k-l) @@ -3501,11 +3509,12 @@ c call flush(iout) enddo endif do k=1,ntheterm - ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k) - dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3) + ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3,iblock)*sinkt(k) + dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3,iblock) & *coskt(k) if (lprn) - & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3), + & write (iout,*) "k",k," + & aathet",aathet(k,ityp1,ityp2,ityp3,iblock), & " ethetai",ethetai enddo if (lprn) then @@ -3524,24 +3533,24 @@ c call flush(iout) endif do m=1,ntheterm2 do k=1,nsingle - aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k) - & +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k) - & +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k) - & +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k) + aux=bbthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k) + & +ccthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k) + & +ddthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k) + & +eethet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k) ethetai=ethetai+sinkt(m)*aux dethetai=dethetai+0.5d0*m*aux*coskt(m) dephii=dephii+k*sinkt(m)*( - & ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)- - & bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)) + & ccthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)- + & bbthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k)) dephii1=dephii1+k*sinkt(m)*( - & eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)- - & ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k)) + & eethet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)- + & ddthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k)) if (lprn) & write (iout,*) "m",m," k",k," bbthet", - & bbthet(k,m,ityp1,ityp2,ityp3)," ccthet", - & ccthet(k,m,ityp1,ityp2,ityp3)," ddthet", - & ddthet(k,m,ityp1,ityp2,ityp3)," eethet", - & eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai + & bbthet(k,m,ityp1,ityp2,ityp3,iblock)," ccthet", + & ccthet(k,m,ityp1,ityp2,ityp3,iblock)," ddthet", + & ddthet(k,m,ityp1,ityp2,ityp3,iblock)," eethet", + & eethet(k,m,ityp1,ityp2,ityp3,iblock)," ethetai",ethetai enddo enddo if (lprn) @@ -3549,28 +3558,29 @@ c call flush(iout) do m=1,ntheterm3 do k=2,ndouble do l=1,k-1 - aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+ - & ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+ - & ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+ - & ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l) + aux=ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+ + & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)+ + & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+ + & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l) ethetai=ethetai+sinkt(m)*aux dethetai=dethetai+0.5d0*m*coskt(m)*aux dephii=dephii+l*sinkt(m)*( - & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)- - & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+ - & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+ - & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)) + & -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)- + & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+ + & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+ + & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)) dephii1=dephii1+(k-l)*sinkt(m)*( - & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+ - & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+ - & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)- - & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)) + & -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+ + & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+ + & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)- + & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)) if (lprn) then write (iout,*) "m",m," k",k," l",l," ffthet", - & ffthet(l,k,m,ityp1,ityp2,ityp3), - & ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet", - & ggthet(l,k,m,ityp1,ityp2,ityp3), - & ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai + & ffthet(l,k,m,ityp1,ityp2,ityp3,iblock), + & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)," ggthet", + & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock), + & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock), + & " ethetai",ethetai write (iout,*) cosph1ph2(l,k)*sinkt(m), & cosph1ph2(k,l)*sinkt(m), & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m) @@ -3616,7 +3626,7 @@ C ALPHA and OMEGA. c write (iout,'(a)') 'ESC' do i=loc_start,loc_end it=itype(i) - if (it.eq.21) cycle + if (it.eq.ntyp1) cycle if (it.eq.10) goto 1 nlobit=nlob(iabs(it)) c print *,'i=',i,' it=',it,' nlobit=',nlobit @@ -3909,7 +3919,7 @@ C delta=0.02d0*pi escloc=0.0D0 do i=loc_start,loc_end - if (itype(i).eq.21) cycle + if (itype(i).eq.ntyp1) cycle costtab(i+1) =dcos(theta(i+1)) sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1)) cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1))) @@ -3936,7 +3946,7 @@ C & dc_norm(3,i+nres) y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac enddo do j = 1,3 - z_prime(j) = -uz(j,i-1) + z_prime(j) = -uz(j,i-1)*dsign(1.0,dfloat(itype(i))) enddo c write (2,*) "i",i c write (2,*) "x_prime",(x_prime(j),j=1,3) @@ -3958,7 +3968,7 @@ c do j = 1,3 xx = xx + x_prime(j)*dc_norm(j,i+nres) yy = yy + y_prime(j)*dc_norm(j,i+nres) - zz = zz + dsign(1.0,itype(i))*z_prime(j)*dc_norm(j,i+nres) + zz = zz + z_prime(j)*dc_norm(j,i+nres) enddo xxtab(i)=xx @@ -4147,8 +4157,10 @@ c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i) dZZ_Ci1(k)=0.0d0 dZZ_Ci(k)=0.0d0 do j=1,3 - dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres) - dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres) + dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1) + & *dsign(1.0,dfloat(itype(i)))*dC_norm(j,i+nres) + dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1) + & *dsign(1.0,dfloat(itype(i)))*dC_norm(j,i+nres) enddo dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres)) @@ -4300,8 +4312,8 @@ C Set lprn=.true. for debugging c lprn=.true. etors=0.0D0 do i=iphi_start,iphi_end - if (itype(i-2).eq.21 .or. itype(i-1).eq.21 - & .or. itype(i).eq.21) cycle + if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1 + & .or. itype(i).eq.ntyp1) cycle itori=itortyp(itype(i-2)) itori1=itortyp(itype(i-1)) phii=phi(i) @@ -4385,8 +4397,8 @@ C Set lprn=.true. for debugging c lprn=.true. etors=0.0D0 do i=iphi_start,iphi_end - if (itype(i-2).eq.21 .or. itype(i-1).eq.21 - & .or. itype(i).eq.21) cycle + if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1 + & .or. itype(i).eq.ntyp1) cycle if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215 if (iabs(itype(i)).eq.20) then iblock=2 @@ -4486,8 +4498,8 @@ C Set lprn=.true. for debugging c lprn=.true. etors_d=0.0D0 do i=iphi_start,iphi_end-1 - if (itype(i-2).eq.21 .or. itype(i-1).eq.21 - & .or. itype(i).eq.21 .or. itype(i+1).eq.21) cycle + if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1 + & .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle if (itel(i-2).eq.0 .or. itel(i-1).eq.0 .or. itel(i).eq.0) & goto 1215 itori=itortyp(itype(i-2)) @@ -4568,26 +4580,49 @@ 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=iabs(itype(i-2)) - itori1=iabs(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 + gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) + enddo +c write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp, +c & nterm_sccor(isccori,isccori1),isccori,isccori1 +c gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+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) - gsccor_loc(i-3)=gloci + & (v1sccor(j,1,itori,itori1),j=1,6) + & ,(v2sccor(j,1,itori,itori1),j=1,6) +c gsccor_loc(i-3)=gloci + enddo !intertyp enddo return end