X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new_barrier.F;h=8dde67d4ab34f89b3265fc1cd761e5da8db0a5b4;hb=17b17e4c5bc0975b3cd0b1e65fb8e7aca9ffb5cf;hp=0ce1a7b4a16bc8b34ceb417b42d23fda7f827876;hpb=3dbe5ceeea4b858bc25fa1469237e697c0bf293f;p=unres.git diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F index 0ce1a7b..8dde67d 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -296,6 +296,8 @@ C energia(17)=estr energia(20)=Uconst+Uconst_back energia(21)=esccor +c Here are the energies showed per procesor if the are more processors +c per molecule then we sum it up in sum_energy subroutine c print *," Processor",myrank," calls SUM_ENERGY" call sum_energy(energia,.true.) c print *," Processor",myrank," left SUM_ENERGY" @@ -387,14 +389,14 @@ cMS$ATTRIBUTES C :: proc_proc #ifdef SPLITELE etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1 & +wang*ebe+wtor*etors+wscloc*escloc - & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5 + & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5 & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d & +wbond*estr+Uconst+wsccor*esccor #else etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1) & +wang*ebe+wtor*etors+wscloc*escloc - & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5 + & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5 & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d & +wbond*estr+Uconst+wsccor*esccor @@ -434,7 +436,7 @@ cMS$ATTRIBUTES C :: proc_proc #ifdef MPI include 'mpif.h' 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) #endif include 'COMMON.SETUP' include 'COMMON.IOUNITS' @@ -447,6 +449,7 @@ cMS$ATTRIBUTES C :: proc_proc include 'COMMON.CONTROL' include 'COMMON.TIME1' include 'COMMON.MAXGRAD' + include 'COMMON.SCCOR' #ifdef TIMING time01=MPI_Wtime() #endif @@ -689,7 +692,6 @@ 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" @@ -708,6 +710,21 @@ c enddo do i=1,4*nres glocbuf(i)=gloc(i,icg) enddo +c#define DEBUG +#ifdef DEBUG + write (iout,*) "gloc_sc before reduce" + do i=1,nres + do j=1,1 + write (iout,*) i,j,gloc_sc(j,i,icg) + enddo + enddo +#endif +c#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 @@ -719,6 +736,19 @@ c enddo call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres, & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR) time_reduce=time_reduce+MPI_Wtime()-time00 + 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 +c#define DEBUG +#ifdef DEBUG + write (iout,*) "gloc_sc after reduce" + do i=1,nres + do j=1,1 + write (iout,*) i,j,gloc_sc(j,i,icg) + enddo + enddo +#endif +c#undef DEBUG #ifdef DEBUG write (iout,*) "gloc after reduce" do i=1,4*nres @@ -2341,7 +2371,11 @@ c if (i .gt. iatel_s+2) then enddo c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then if (i.gt. nnt+1 .and. i.lt.nct+1) then - iti1 = itortyp(itype(i-1)) + if (itype(i-1).le.ntyp) then + iti1 = itortyp(itype(i-1)) + else + iti1=ntortyp+1 + endif else iti1=ntortyp+1 endif @@ -2910,7 +2944,9 @@ cd & 1.0D0/dsqrt(rrmij),evdwij,eesij, cd & xmedi,ymedi,zmedi,xj,yj,zj if (energy_dec) then - write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij + write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)') + &'evdw1',i,j,evdwij + &,iteli,itelj,aaa,evdw1 write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij endif @@ -3242,6 +3278,7 @@ cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') & 'eelloc',i,j,eel_loc_ij +c write (iout,*) a22,muij(1),a23,muij(2),a32,muij(3) eel_loc=eel_loc+eel_loc_ij C Partial derivatives in virtual-bond dihedral angles gamma @@ -3928,8 +3965,9 @@ C Uncomment following three lines for Ca-p interactions endif evdwij=e1+e2 evdw2=evdw2+evdwij - if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') - & 'evdw2',i,j,evdwij + if (energy_dec) write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)') + & 'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli), + & bad(itypj,iteli) C C Calculate contributions to the gradient in the virtual-bond and SC vectors. C @@ -4127,7 +4165,7 @@ c dscj_inv=dsc_inv(itypj) cosphi=om12-om1*om2 eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2) & +akct*deltad*deltat12 - & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi + & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi+ebr c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth, c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2, c & " deltat12",deltat12," eij",eij @@ -4517,11 +4555,13 @@ C etheta=0.0D0 do i=ithet_start,ithet_end 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) @@ -4533,7 +4573,8 @@ C #else phii=phi(i) #endif - ityp1=ithetyp(iabs(itype(i-2))) + ityp1=ithetyp((itype(i-2))) +C propagation of chirality for glycine type do k=1,nsingle cosph1(k)=dcos(k*phii) sinph1(k)=dsin(k*phii) @@ -4554,7 +4595,7 @@ C #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) @@ -4567,7 +4608,7 @@ C sinph2(k)=0.0d0 enddo endif - 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) @@ -4589,11 +4630,12 @@ C 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 @@ -4612,24 +4654,24 @@ C 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) @@ -4637,28 +4679,29 @@ C 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) @@ -4667,9 +4710,12 @@ C enddo enddo 10 continue - if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)') +c lprn1=.true. + if (lprn1) + & write (iout,'(i2,3f8.1,9h ethetai ,f10.5)') & i,theta(i)*rad2deg,phii*rad2deg, & phii1*rad2deg,ethetai +c lprn1=.false. etheta=etheta+ethetai if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1 @@ -5012,7 +5058,7 @@ C cosfac=dsqrt(cosfac2) sinfac2=0.5d0/(1.0d0-costtab(i+1)) sinfac=dsqrt(sinfac2) - it=itype(i) + it=iabs(itype(i)) if (it.eq.10) goto 1 c C Compute the axes of tghe local cartesian coordinates system; store in @@ -5030,7 +5076,7 @@ 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(1.0d0,dfloat(itype(i))) enddo c write (2,*) "i",i c write (2,*) "x_prime",(x_prime(j),j=1,3) @@ -5052,7 +5098,7 @@ 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 @@ -5070,7 +5116,7 @@ c write (2,*) "xx",xx," yy",yy," zz",zz Cc diagnostics - remove later xx1 = dcos(alph(2)) yy1 = dsin(alph(2))*dcos(omeg(2)) - zz1 = -dsign(1.0,itype(i))*dsin(alph(2))*dsin(omeg(2)) + zz1 = -dsign(1.0,dfloat(itype(i)))*dsin(alph(2))*dsin(omeg(2)) write(2,'(3f8.1,3f9.3,1x,3f9.3)') & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz, & xx1,yy1,zz1 @@ -5112,7 +5158,9 @@ c & sumene4, c & dscp1,dscp2,sumene c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1)) escloc = escloc + sumene -c write (2,*) "i",i," escloc",sumene,escloc +c write (2,*) "i",i," escloc",sumene,escloc,it,itype(i) +c & ,zz,xx,yy +c#define DEBUG #ifdef DEBUG C C This section to check the numerical derivatives of the energy of ith side @@ -5156,6 +5204,7 @@ C End of diagnostics section. C C Compute the gradient of esc C +c zz=zz*dsign(1.0,dfloat(itype(i))) pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2 pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2 pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2 @@ -5180,7 +5229,7 @@ C & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6) & +(pom1+pom2)*pom_dx #ifdef DEBUG - write(2,*), "de_dxx = ", de_dxx,de_dxx_num + write(2,*), "de_dxx = ", de_dxx,de_dxx_num,itype(i) #endif C sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz @@ -5195,7 +5244,7 @@ C & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6) & +(pom1-pom2)*pom_dy #ifdef DEBUG - write(2,*), "de_dyy = ", de_dyy,de_dyy_num + write(2,*), "de_dyy = ", de_dyy,de_dyy_num,itype(i) #endif C de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy @@ -5207,15 +5256,16 @@ C & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6) & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6) #ifdef DEBUG - write(2,*), "de_dzz = ", de_dzz,de_dzz_num + write(2,*), "de_dzz = ", de_dzz,de_dzz_num,itype(i) #endif C de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6) & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6) & +pom1*pom_dt1+pom2*pom_dt2 #ifdef DEBUG - write(2,*), "de_dt = ", de_dt,de_dt_num + write(2,*), "de_dt = ", de_dt,de_dt_num,itype(i) #endif +c#undef DEBUG c C cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres)) @@ -5240,13 +5290,16 @@ 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(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres) + dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1) + & *dsign(1.0d0,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)) dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres)) - dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres)) + dZZ_XYZ(k)=vbld_inv(i+nres)* + & (z_prime(k)-zz*dC_norm(k,i+nres)) c dt_dCi(k) = -dt_dCi(k)/sinttab(i+1) dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1) @@ -5628,6 +5681,7 @@ C Set lprn=.true. for debugging lprn=.false. c lprn=.true. etors_d=0.0D0 +c write(iout,*) "a tu??" do i=iphid_start,iphid_end if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1 & .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle @@ -5706,29 +5760,53 @@ c amino-acid residues. C Set lprn=.true. for debugging lprn=.false. c lprn=.true. -c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor +c write (iout,*) "EBACK_SC_COR",itau_start,itau_end esccor=0.0D0 - do i=iphi_start,iphi_end - if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1) 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)) +c write (iout,*) "EBACK_SC_COR",i,nterm_sccor(isccori,isccori1) 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) + 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 + 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) + & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,isccori,isccori1, + & (v1sccor(j,intertyp,isccori,isccori1),j=1,6) + & ,(v2sccor(j,intertyp,isccori,isccori1),j=1,6) gsccor_loc(i-3)=gsccor_loc(i-3)+gloci + enddo !intertyp enddo + return end c---------------------------------------------------------------------------- @@ -7932,7 +8010,7 @@ 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