X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fparmread.F;h=bfb4c220b2dd0cfb06b99bf775744d98ad16ce7f;hb=35c8e91c4f679edb6bd47071b36b35e08f5e27bf;hp=0bcea2c2905dca01556fd52871e57dc6dae2f311;hpb=7675ab8ec26554f2fd3f2e7e427b177254872a45;p=unres.git diff --git a/source/unres/src_MD/parmread.F b/source/unres/src_MD/parmread.F index 0bcea2c..bfb4c22 100644 --- a/source/unres/src_MD/parmread.F +++ b/source/unres/src_MD/parmread.F @@ -28,6 +28,7 @@ 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) @@ -102,13 +103,48 @@ C Read the parameters of the probability distribution/energy expression C of the virtual-bond valence angles theta C do i=1,ntyp - read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2), - & (bthet(j,i),j=1,2) + read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i,1,1),j=1,2), + & (bthet(j,i,1,1),j=1,2) read (ithep,*,err=111,end=111) (polthet(j,i),j=0,3) - read (ithep,*,err=111,end=111) (gthet(j,i),j=1,3) - read (ithep,*,err=111,end=111) theta0(i),sig0(i),sigc0(i) - sigc0(i)=sigc0(i)**2 + read (ithep,*,err=111,end=111) (gthet(j,i),j=1,3) + read (ithep,*,err=111,end=111) theta0(i),sig0(i),sigc0(i) + sigc0(i)=sigc0(i)**2 enddo + do i=1,ntyp + athet(1,i,1,-1)=athet(1,i,1,1) + athet(2,i,1,-1)=athet(2,i,1,1) + bthet(1,i,1,-1)=-bthet(1,i,1,1) + bthet(2,i,1,-1)=-bthet(2,i,1,1) + athet(1,i,-1,1)=-athet(1,i,1,1) + athet(2,i,-1,1)=-athet(2,i,1,1) + bthet(1,i,-1,1)=bthet(1,i,1,1) + bthet(2,i,-1,1)=bthet(2,i,1,1) + enddo + do i=-ntyp,-1 + a0thet(i)=a0thet(-i) + athet(1,i,-1,-1)=athet(1,-i,1,1) + athet(2,i,-1,-1)=-athet(2,-i,1,1) + bthet(1,i,-1,-1)=bthet(1,-i,1,1) + bthet(2,i,-1,-1)=-bthet(2,-i,1,1) + athet(1,i,-1,1)=athet(1,-i,1,1) + athet(2,i,-1,1)=-athet(2,-i,1,1) + bthet(1,i,-1,1)=-bthet(1,-i,1,1) + bthet(2,i,-1,1)=bthet(2,-i,1,1) + athet(1,i,1,-1)=-athet(1,-i,1,1) + athet(2,i,1,-1)=athet(2,-i,1,1) + bthet(1,i,1,-1)=bthet(1,-i,1,1) + bthet(2,i,1,-1)=-bthet(2,-i,1,1) + theta0(i)=theta0(-i) + sig0(i)=sig0(-i) + sigc0(i)=sigc0(-i) + do j=0,3 + polthet(j,i)=polthet(j,-i) + enddo + do j=1,3 + gthet(j,i)=gthet(j,-i) + enddo + enddo + close (ithep) if (lprint) then if (.not.LaTeX) then @@ -119,7 +155,7 @@ C & ' B1 ',' B2 ' do i=1,ntyp write(iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i, - & a0thet(i),(athet(j,i),j=1,2),(bthet(j,i),j=1,2) + & a0thet(i),(athet(j,i,1,1),j=1,2),(bthet(j,i,1,1),j=1,2) enddo write (iout,'(/a/9x,5a/79(1h-))') & 'Parameters of the expression for sigma(theta_c):', @@ -146,7 +182,8 @@ C & ' b1*10^1 ',' b2*10^1 ' do i=1,ntyp write(iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i), - & a0thet(i),(100*athet(j,i),j=1,2),(10*bthet(j,i),j=1,2) + & a0thet(i),(100*athet(j,i,1,1),j=1,2), + & (10*bthet(j,i,1,1),j=1,2) enddo write (iout,'(/a/9x,5a/79(1h-))') & 'Parameters of the expression for sigma(theta_c):', @@ -173,6 +210,7 @@ C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203 C read (ithep,*,err=111,end=111) nthetyp,ntheterm,ntheterm2, & ntheterm3,nsingle,ndouble +C print *, "tu" nntheterm=max0(ntheterm,ntheterm2,ntheterm3) read (ithep,*,err=111,end=111) (ithetyp(i),i=1,ntyp1) do i=-ntyp1,-1 @@ -212,6 +250,7 @@ c VAR:ntethtyp is type of theta potentials type currently 0=glycine c VAR:1=non-glicyne non-proline 2=proline c VAR:negative values for D-aminoacid do i=0,nthetyp +C print *,i do j=-nthetyp,nthetyp do k=-nthetyp,nthetyp read (ithep,'(6a)',end=111,err=111) res1 @@ -609,16 +648,11 @@ C do j=1,ntortyp do k=1,ntortyp read (itordp,'(3a1)',end=114,err=114) t1,t2,t3 -<<<<<<< HEAD -c write (iout,*) "OK onelett", -c & i,j,k,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 ->>>>>>> devel write (iout,*) "Error in double torsional parameter file", & i,j,k,t1,t2,t3 #ifdef MPI @@ -645,16 +679,10 @@ c & i,j,k,t1,t2,t3 if (lprint) then write (iout,*) write (iout,*) 'Constants for double torsionals' -<<<<<<< HEAD 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 ->>>>>>> devel write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k, & ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k) write (iout,*) @@ -681,36 +709,29 @@ c & i,j,k,t1,t2,t3 enddo enddo enddo + enddo endif #endif C Read of Side-chain backbone correlation parameters C Modified 11 May 2012 by Adasko CCC C -<<<<<<< HEAD - read (isccor,*,end=119,err=119) nsccortyp + read (isccor,*,end=1113,err=1113) nsccortyp #ifdef SCCORPDB - read (isccor,*,end=119,err=119) (isccortyp(i),i=1,ntyp) + read (isccor,*,end=1113,err=1113) (isccortyp(i),i=1,ntyp) do i=-ntyp,-1 isccortyp(i)=-isccortyp(-i) enddo iscprol=isccortyp(20) -======= - read (isccor,*,end=1113,err=1113) nsccortyp - read (isccor,*,end=1113,err=1113) (isccortyp(i),i=1,ntyp) ->>>>>>> devel 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 -<<<<<<< HEAD - read (isccor,*,end=119,err=119) nterm_sccor(i,j),nlor_sccor(i,j) -======= - read (isccor,*,end=1113,err=1113) nterm_sccor(i,j), + do j=1,nsccortyp + read (isccor,*,end=1113,err=1113) nterm_sccor(i,j), & nlor_sccor(i,j) ->>>>>>> devel + print *,i,j,l v0ijsccor=0.0d0 v0ijsccor1=0.0d0 v0ijsccor2=0.0d0 @@ -719,9 +740,8 @@ cc maxinter is maximum interaction sites 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) -<<<<<<< HEAD - read (isccor,*,end=119,err=119) kk,v1sccor(k,l,i,j) + do k=1,nterm_sccor(i,j) + read (isccor,*,end=119,err=119) kk,v1sccor(k,l,i,j) & ,v2sccor(k,l,i,j) if (j.eq.iscprol) then if (i.eq.isccortyp(10)) then @@ -755,22 +775,16 @@ cc maxinter is maximum interaction sites endif endif endif -======= - read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j) - & ,v2sccor(k,l,i,j) ->>>>>>> devel +C read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j) +C & ,v2sccor(k,l,i,j) 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) -<<<<<<< HEAD - read (isccor,*,end=119,err=119) kk,vlor1sccor(k,i,j), -======= + do k=1,nlor_sccor(i,j) read (isccor,*,end=1113,err=1113) kk,vlor1sccor(k,i,j), ->>>>>>> devel & vlor2sccor(k,i,j),vlor3sccor(k,i,j) v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/ &(1+vlor3sccor(k,i,j)**2) @@ -854,13 +868,9 @@ C c b1(1,i)=0.0d0 c b1(2,i)=0.0d0 B1tilde(1,i) = b(3) -<<<<<<< HEAD B1tilde(2,i) =-b(5) - B1tilde(1,-i) =-b(3) - B1tilde(2,-i) =b(5) -======= - B1tilde(2,i) =-b(5) ->>>>>>> devel +C B1tilde(1,-i) =-b(3) +C B1tilde(2,-i) =b(5) c b1tilde(1,i)=0.0d0 c b1tilde(2,i)=0.0d0 B2(1,i) = b(2)