X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fparmread.F;h=30cda6fd2b8fd2788e15428b9e1386a7999d97ac;hb=5d59d22a6ccf3230f2cd97c0cf3e4e39c93dce5d;hp=2e953a2a26e2eea73dcfe85ffab100195e863504;hpb=2958e81241cbcb0ccf96891c89c753689ac6f709;p=unres.git diff --git a/source/unres/src_MD/parmread.F b/source/unres/src_MD/parmread.F index 2e953a2..30cda6f 100644 --- a/source/unres/src_MD/parmread.F +++ b/source/unres/src_MD/parmread.F @@ -312,18 +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 @@ -334,14 +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 @@ -466,38 +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 - 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) +c write (iout,*) 'ntortyp',ntortyp + 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 - 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:' @@ -505,12 +476,11 @@ C 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 @@ -524,8 +494,11 @@ C do j=1,ntortyp do k=1,ntortyp read (itordp,'(3a1)',end=114,err=114) t1,t2,t3 - if (t1.ne.onelett(i) .or. t2.ne.onelett(j) - & .or. t3.ne.onelett(k)) then +c write (iout,*) "OK onelett", +c & i,j,k,t1,t2,t3 + + if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j) + & .or. t3.ne.toronelet(k)) then write (iout,*) "Error in double torsional parameter file", & i,j,k,t1,t2,t3 #ifdef MPI @@ -590,9 +563,10 @@ 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 + do i=-ntyp,-1 + isccortyp(i)=-isccortyp(-i) + enddo + iscprol=isccortyp(20) c write (iout,*) 'ntortyp',ntortyp maxinter=3 cc maxinter is maximum interaction sites @@ -601,12 +575,52 @@ cc maxinter is maximum interaction sites do j=1,nsccortyp read (isccor,*,end=113,err=113) nterm_sccor(i,j),nlor_sccor(i,j) v0ijsccor=0.0d0 + v0ijsccor1=0.0d0 + v0ijsccor2=0.0d0 + v0ijsccor3=0.0d0 si=-1.0d0 - + nterm_sccor(-i,j)=nterm_sccor(i,j) + nterm_sccor(-i,-j)=nterm_sccor(i,j) + nterm_sccor(i,-j)=nterm_sccor(i,j) do k=1,nterm_sccor(i,j) read (isccor,*,end=113,err=113) kk,v1sccor(k,l,i,j) - & ,v2sccor(k,l,i,j) + & ,v2sccor(k,l,i,j) + if (j.eq.iscprol) then + if (i.eq.isccortyp(10)) then + v1sccor(k,l,i,-j)=v1sccor(k,l,i,j) + v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j) + else + v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)*0.5d0 + & +v2sccor(k,l,i,j)*dsqrt(0.75d0) + v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)*0.5d0 + & +v1sccor(k,l,i,j)*dsqrt(0.75d0) + v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j) + v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j) + v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j) + v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j) + endif + else + if (i.eq.isccortyp(10)) then + v1sccor(k,l,i,-j)=v1sccor(k,l,i,j) + v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j) + else + if (j.eq.isccortyp(10)) then + v1sccor(k,l,-i,j)=v1sccor(k,l,i,j) + v2sccor(k,l,-i,j)=-v2sccor(k,l,i,j) + else + v1sccor(k,l,i,-j)=-v1sccor(k,l,i,j) + v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j) + v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j) + v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j) + v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j) + v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j) + endif + endif + endif v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j) + v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j) + v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j) + v0ijsccor3=v0ijsccor+si*v1sccor(k,l,-i,-j) si=-si enddo do k=1,nlor_sccor(i,j) @@ -615,12 +629,46 @@ cc maxinter is maximum interaction sites v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/ &(1+vlor3sccor(k,i,j)**2) enddo + v0sccor(l,i,j)=v0ijsccor + v0sccor(l,-i,j)=v0ijsccor1 + v0sccor(l,i,-j)=v0ijsccor2 + v0sccor(l,-i,-j)=v0ijsccor3 + enddo + enddo + enddo + close (isccor) +#else + read (isccor,*,end=113,err=113) (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) + 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) + & ,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), + & vlor2sccor(k,i,j),vlor3sccor(k,i,j) + v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/ + &(1+vlor3sccor(k,i,j)**2) + enddo v0sccor(i,j)=v0ijsccor enddo enddo enddo close (isccor) - + +#endif if (lprint) then write (iout,'(/a/)') 'Torsional constants:' do i=1,nsccortyp @@ -648,7 +696,7 @@ 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 @@ -657,31 +705,22 @@ 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 @@ -690,11 +729,6 @@ 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 @@ -703,10 +737,6 @@ 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 @@ -715,11 +745,6 @@ 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 @@ -728,11 +753,6 @@ 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