X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fparmread.F;h=030d64ed3b50f92436a18267f9029e366c702b0d;hb=50529e2865ea6a322b2446ac1da94e5335ce7af1;hp=942a463beaaaeb99b4338c14f635624a4b36dce9;hpb=d07177b41ad32fa404c1c6cff69df2a83d9cbbc8;p=unres.git diff --git a/source/unres/src_MD/parmread.F b/source/unres/src_MD/parmread.F index 942a463..030d64e 100644 --- a/source/unres/src_MD/parmread.F +++ b/source/unres/src_MD/parmread.F @@ -28,7 +28,6 @@ C include 'COMMON.SETUP' character*1 t1,t2,t3 character*1 onelett(4) /"G","A","P","D"/ - character*1 toronelet(-2:2) /"p","a","G","A","P"/ logical lprint,LaTeX dimension blower(3,3,maxlob) dimension b(13) @@ -313,18 +312,10 @@ C bsc(1,i)=0.0D0 read(irotam,*,end=112,err=112)(censc(k,1,i),k=1,3), & ((blower(k,l,1),l=1,k),k=1,3) - censc(1,1,-i)=censc(1,1,i) - censc(2,1,-i)=censc(2,1,i) - censc(3,1,-i)=-censc(3,1,i) - do j=2,nlob(i) read (irotam,*,end=112,err=112) bsc(j,i) read (irotam,*,end=112,err=112) (censc(k,j,i),k=1,3), & ((blower(k,l,j),l=1,k),k=1,3) - censc(1,j,-i)=censc(1,j,i) - censc(2,j,-i)=censc(2,j,i) - censc(3,j,-i)=-censc(3,j,i) -C BSC is amplitude of Gaussian enddo do j=1,nlob(i) do k=1,3 @@ -335,14 +326,6 @@ C BSC is amplitude of Gaussian enddo gaussc(k,l,j,i)=akl gaussc(l,k,j,i)=akl - if (((k.eq.3).and.(l.ne.3)) - & .or.((l.eq.3).and.(k.ne.3))) then - gaussc(k,l,j,-i)=-akl - gaussc(l,k,j,-i)=-akl - else - gaussc(k,l,j,-i)=akl - gaussc(l,k,j,-i)=akl - endif enddo enddo enddo @@ -467,38 +450,25 @@ C Read torsional parameters C read (itorp,*,end=113,err=113) ntortyp read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp) - do iblock=1,2 - do i=-ntyp,-1 - itortyp(i)=-itortyp(-i) - enddo c write (iout,*) 'ntortyp',ntortyp - do i=0,ntortyp-1 - do j=-ntortyp+1,ntortyp-1 - read (itorp,*,end=113,err=113) nterm(i,j,iblock), - & nlor(i,j,iblock) - nterm(-i,-j,iblock)=nterm(i,j,iblock) - nlor(-i,-j,iblock)=nlor(i,j,iblock) + do i=1,ntortyp + do j=1,ntortyp + read (itorp,*,end=113,err=113) nterm(i,j),nlor(i,j) v0ij=0.0d0 si=-1.0d0 - do k=1,nterm(i,j,iblock) - read (itorp,*,end=113,err=113) kk,v1(k,i,j,iblock), - & v2(k,i,j,iblock) - v1(k,-i,-j,iblock)=v1(k,i,j,iblock) - v2(k,-i,-j,iblock)=-v2(k,i,j,iblock) - v0ij=v0ij+si*v1(k,i,j,iblock) + do k=1,nterm(i,j) + read (itorp,*,end=113,err=113) kk,v1(k,i,j),v2(k,i,j) + v0ij=v0ij+si*v1(k,i,j) si=-si -c write(iout,*) i,j,k,iblock,nterm(i,j,iblock),v1(k,-i,-j,iblock) enddo - do k=1,nlor(i,j,iblock) + do k=1,nlor(i,j) read (itorp,*,end=113,err=113) kk,vlor1(k,i,j), & vlor2(k,i,j),vlor3(k,i,j) v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2) enddo - v0(i,j,iblock)=v0ij - v0(-i,-j,iblock)=v0ij + v0(i,j)=v0ij enddo enddo - enddo close (itorp) if (lprint) then write (iout,'(/a/)') 'Torsional constants:' @@ -506,12 +476,11 @@ c write(iout,*) i,j,k,iblock,nterm(i,j,iblock),v1(k,-i,-j,iblock) do j=1,ntortyp write (iout,*) 'ityp',i,' jtyp',j write (iout,*) 'Fourier constants' - do k=1,nterm(i,j,iblock) - write (iout,'(2(1pe15.5))') v1(k,i,j,iblock), - & v2(k,i,j,iblock) + do k=1,nterm(i,j) + write (iout,'(2(1pe15.5))') v1(k,i,j),v2(k,i,j) enddo write (iout,*) 'Lorenz constants' - do k=1,nlor(i,j,iblock) + do k=1,nlor(i,j) write (iout,'(3(1pe15.5))') & vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j) enddo @@ -521,16 +490,12 @@ c write(iout,*) i,j,k,iblock,nterm(i,j,iblock),v1(k,-i,-j,iblock) C C 6/23/01 Read parameters for double torsionals C - do iblock=1,2 - do i=0,ntortyp-1 - do j=-ntortyp+1,ntortyp-1 - do k=-ntortyp+1,ntortyp-1 + do i=1,ntortyp + do j=1,ntortyp + do k=1,ntortyp read (itordp,'(3a1)',end=114,err=114) t1,t2,t3 - write (iout,*) "OK onelett", - & i,j,k,t1,t2,t3 - - if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j) - & .or. t3.ne.toronelet(k)) then + if (t1.ne.onelett(i) .or. t2.ne.onelett(j) + & .or. t3.ne.onelett(k)) then write (iout,*) "Error in double torsional parameter file", & i,j,k,t1,t2,t3 #ifdef MPI @@ -538,105 +503,81 @@ C #endif stop "Error in double torsional parameter file" endif - read (itordp,*,end=114,err=114) ntermd_1(i,j,k,iblock), - & ntermd_2(i,j,k,iblock) - read (itordp,*,end=114,err=114) (v1c(1,l,i,j,k,iblock),l=1, - & ntermd_1(i,j,k,iblock)) - read (itordp,*,end=114,err=114) (v1s(1,l,i,j,k,iblock),l=1, - & ntermd_1(i,j,k,iblock)) - read (itordp,*,end=114,err=114) (v1c(2,l,i,j,k,iblock),l=1, - & ntermd_1(i,j,k,iblock)) - read (itordp,*,end=114,err=114) (v1s(2,l,i,j,k,iblock),l=1, - & ntermd_1(i,j,k,iblock)) -C Martix of D parameters for one dimesional foureir series - do l=1, ntermd_1(i,j,k,iblock) - v1c(1,l,-i,-j,-k,iblock)=v1c(1,l,i,j,k,iblock) - v1s(1,l,-i,-j,-k,iblock)=-v1s(1,l,i,j,k,iblock) - v1c(2,l,-i,-j,-k,iblock)=v1c(2,l,i,j,k,iblock) - v1s(2,l,-i,-j,-k,iblock)=-v1s(2,l,i,j,k,iblock) - enddo - read (itordp,*,end=114,err=114) ((v2c(l,m,i,j,k,iblock), - & v2c(m,l,i,j,k,iblock),v2s(l,m,i,j,k,iblock), - & v2s(m,l,i,j,k,iblock), - & m=1,l-1),l=1,ntermd_2(i,j,k,iblock)) -C Martix of D parameters for two dimesional fourier series - do l=1,ntermd_2(i,j,k,iblock) - do m=1,l-1 - v2c(l,m,-i,-j,-k,iblock)=v2c(l,m,i,j,k,iblock) - v2c(m,l,-i,-j,-k,iblock)=v2c(m,l,i,j,k,iblock) - v2s(l,m,-i,-j,-k,iblock)=-v2s(l,m,i,j,k,iblock) - v2s(m,l,-i,-j,-k,iblock)=-v2s(m,l,i,j,k,iblock) - enddo!m - enddo!l - enddo!k - enddo!j - enddo!i - enddo!iblock -cc if (lprint) then + read (itordp,*,end=114,err=114) ntermd_1(i,j,k), + & ntermd_2(i,j,k) + read (itordp,*,end=114,err=114) (v1c(1,l,i,j,k),l=1, + & ntermd_1(i,j,k)) + read (itordp,*,end=114,err=114) (v1s(1,l,i,j,k),l=1, + & ntermd_1(i,j,k)) + read (itordp,*,end=114,err=114) (v1c(2,l,i,j,k),l=1, + & ntermd_1(i,j,k)) + read (itordp,*,end=114,err=114) (v1s(2,l,i,j,k),l=1, + & ntermd_1(i,j,k)) + read (itordp,*,end=114,err=114) ((v2c(l,m,i,j,k), + & v2c(m,l,i,j,k),v2s(l,m,i,j,k),v2s(m,l,i,j,k), + & m=1,l-1),l=1,ntermd_2(i,j,k)) + enddo + enddo + enddo + if (lprint) then write (iout,*) write (iout,*) 'Constants for double torsionals' do i=1,ntortyp - do j=-ntortyp,ntortyp - do k=-ntortyp,ntortyp + do j=1,ntortyp + do k=1,ntortyp write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k, - & ' nsingle',ntermd_1(i,j,k,iblock), - & ' ndouble',ntermd_2(i,j,k,iblock) + & ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k) write (iout,*) write (iout,*) 'Single angles:' - do l=1,ntermd_1(i,j,k,iblock) - write (iout,'(i5,2f10.5,5x,2f10.5,5x,2f10.5)') l, - & v1c(1,l,i,j,k,iblock),v1s(1,l,i,j,k,iblock), - & v1c(2,l,i,j,k,iblock),v1s(2,l,i,j,k,iblock), - & v1s(1,l,-i,-j,-k,iblock),v1s(2,l,-i,-j,-k,iblock) + do l=1,ntermd_1(i,j,k) + write (iout,'(i5,2f10.5,5x,2f10.5)') l, + & v1c(1,l,i,j,k),v1s(1,l,i,j,k), + & v1c(2,l,i,j,k),v1s(2,l,i,j,k) enddo write (iout,*) write (iout,*) 'Pairs of angles:' - write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock)) - do l=1,ntermd_2(i,j,k,iblock) + write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k)) + do l=1,ntermd_2(i,j,k) write (iout,'(i5,20f10.5)') - & l,(v2c(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock)) + & l,(v2c(l,m,i,j,k),m=1,ntermd_2(i,j,k)) enddo write (iout,*) - write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock)) - do l=1,ntermd_2(i,j,k,iblock) + write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k)) + do l=1,ntermd_2(i,j,k) write (iout,'(i5,20f10.5)') - & l,(v2s(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock)), - & (v2s(l,m,-i,-j,-k,iblock),m=1,ntermd_2(i,j,k,iblock)) + & l,(v2s(l,m,i,j,k),m=1,ntermd_2(i,j,k)) enddo write (iout,*) enddo enddo enddo -cc endif + endif #endif C Read of Side-chain backbone correlation parameters C Modified 11 May 2012 by Adasko CCC C - read (isccor,*,end=113,err=113) nsccortyp -#ifdef SCCORPDB - read (isccor,*,end=113,err=113) (isccortyp(i),i=1,ntyp) -#else - read (isccor,*,end=113,err=113) (isccortyp(i),i=-ntyp,ntyp) -#endif + read (isccor,*,end=1113,err=1113) nsccortyp + read (isccor,*,end=1113,err=1113) (isccortyp(i),i=1,ntyp) c write (iout,*) 'ntortyp',ntortyp maxinter=3 cc maxinter is maximum interaction sites do l=1,maxinter do i=1,nsccortyp do j=1,nsccortyp - read (isccor,*,end=113,err=113) nterm_sccor(i,j),nlor_sccor(i,j) + read (isccor,*,end=1113,err=1113) nterm_sccor(i,j), + & nlor_sccor(i,j) v0ijsccor=0.0d0 si=-1.0d0 do k=1,nterm_sccor(i,j) - read (isccor,*,end=113,err=113) kk,v1sccor(k,l,i,j) + read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j) & ,v2sccor(k,l,i,j) v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j) si=-si enddo do k=1,nlor_sccor(i,j) - read (isccor,*,end=113,err=113) kk,vlor1sccor(k,i,j), + read (isccor,*,end=1113,err=1113) kk,vlor1sccor(k,i,j), & vlor2sccor(k,i,j),vlor3sccor(k,i,j) v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/ &(1+vlor3sccor(k,i,j)**2) @@ -674,7 +615,7 @@ C write (iout,*) "Coefficients of the cumulants" endif read (ifourier,*) nloctyp - do i=0,nloctyp-1 + do i=1,nloctyp read (ifourier,*,end=115,err=115) read (ifourier,*,end=115,err=115) (b(ii),ii=1,13) if (lprint) then @@ -683,31 +624,20 @@ C endif B1(1,i) = b(3) B1(2,i) = b(5) - B1(1,-i) = b(3) - B1(2,-i) = -b(5) c b1(1,i)=0.0d0 c b1(2,i)=0.0d0 B1tilde(1,i) = b(3) - B1tilde(2,i) =-b(5) - B1tilde(1,-i) =-b(3) - B1tilde(2,-i) =b(5) + B1tilde(2,i) =-b(5) c b1tilde(1,i)=0.0d0 c b1tilde(2,i)=0.0d0 B2(1,i) = b(2) B2(2,i) = b(4) - B2(1,-i) =b(2) - B2(2,-i) =-b(4) - c b2(1,i)=0.0d0 c b2(2,i)=0.0d0 CC(1,1,i)= b(7) CC(2,2,i)=-b(7) CC(2,1,i)= b(9) CC(1,2,i)= b(9) - CC(1,1,-i)= b(7) - CC(2,2,-i)=-b(7) - CC(2,1,-i)=-b(9) - CC(1,2,-i)=-b(9) c CC(1,1,i)=0.0d0 c CC(2,2,i)=0.0d0 c CC(2,1,i)=0.0d0 @@ -716,11 +646,6 @@ c CC(1,2,i)=0.0d0 Ctilde(1,2,i)=b(9) Ctilde(2,1,i)=-b(9) Ctilde(2,2,i)=b(7) - Ctilde(1,1,-i)=b(7) - Ctilde(1,2,-i)=-b(9) - Ctilde(2,1,-i)=b(9) - Ctilde(2,2,-i)=b(7) - c Ctilde(1,1,i)=0.0d0 c Ctilde(1,2,i)=0.0d0 c Ctilde(2,1,i)=0.0d0 @@ -729,10 +654,6 @@ c Ctilde(2,2,i)=0.0d0 DD(2,2,i)=-b(6) DD(2,1,i)= b(8) DD(1,2,i)= b(8) - DD(1,1,-i)= b(6) - DD(2,2,-i)=-b(6) - DD(2,1,-i)=-b(8) - DD(1,2,-i)=-b(8) c DD(1,1,i)=0.0d0 c DD(2,2,i)=0.0d0 c DD(2,1,i)=0.0d0 @@ -741,11 +662,6 @@ c DD(1,2,i)=0.0d0 Dtilde(1,2,i)=b(8) Dtilde(2,1,i)=-b(8) Dtilde(2,2,i)=b(6) - Dtilde(1,1,-i)=b(6) - Dtilde(1,2,-i)=-b(8) - Dtilde(2,1,-i)=b(8) - Dtilde(2,2,-i)=b(6) - c Dtilde(1,1,i)=0.0d0 c Dtilde(1,2,i)=0.0d0 c Dtilde(2,1,i)=0.0d0 @@ -754,11 +670,6 @@ c Dtilde(2,2,i)=0.0d0 EE(2,2,i)=-b(10)+b(11) EE(2,1,i)= b(12)-b(13) EE(1,2,i)= b(12)+b(13) - EE(1,1,-i)= b(10)+b(11) - EE(2,2,-i)=-b(10)+b(11) - EE(2,1,-i)=-b(12)+b(13) - EE(1,2,-i)=-b(12)-b(13) - c ee(1,1,i)=1.0d0 c ee(2,2,i)=1.0d0 c ee(2,1,i)=0.0d0 @@ -1055,6 +966,9 @@ c v3ss=0.0d0 goto 999 113 write (iout,*) "Error reading torsional energy parameters." goto 999 + 1113 write (iout,*) + & "Error reading side-chain torsional energy parameters." + goto 999 114 write (iout,*) "Error reading double torsional energy parameters." goto 999 115 write (iout,*)