D i L aminokwasy dzialajace dla src_MD

[unres.git] / source / unres / src_MD / parmread.F

diff --git a/source/unres/src_MD/parmread.F b/source/unres/src_MD/parmread.F
index 942a463..19ff5c1 100644 (file)
--- a/source/unres/src_MD/parmread.F
+++ b/source/unres/src_MD/parmread.F
@@ -103,13 +103,47 @@ 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
       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
@@ -120,7 +154,7 @@ 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):',
@@ -147,7 +181,8 @@ 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):',
@@ -487,7 +522,9 @@ c      write (iout,*) 'ntortyp',ntortyp
             v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
             v0ij=v0ij+si*v1(k,i,j,iblock)
             si=-si
-c         write(iout,*) i,j,k,iblock,nterm(i,j,iblock),v1(k,-i,-j,iblock)
+c         write(iout,*) i,j,k,iblock,nterm(i,j,iblock)
+c         write(iout,*) v1(k,-i,-j,iblock),v1(k,i,j,iblock),
+c      &v2(k,-i,-j,iblock),v2(k,i,j,iblock)
           enddo
          do k=1,nlor(i,j,iblock)
             read (itorp,*,end=113,err=113) kk,vlor1(k,i,j),
@@ -540,6 +577,8 @@ C
             endif
             read (itordp,*,end=114,err=114) ntermd_1(i,j,k,iblock),
      &         ntermd_2(i,j,k,iblock)
+            ntermd_1(-i,-j,-k,iblock)=ntermd_1(i,j,k,iblock)
+            ntermd_2(-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,
@@ -549,11 +588,13 @@ C
             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)
+            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)
+c            write(iout,*) "whcodze" ,
+c     & 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),
@@ -572,9 +613,10 @@ C Martix of D parameters for two dimesional fourier series
         enddo!j
       enddo!i
       enddo!iblock
-cc     if (lprint) then
+      if (lprint) then
       write (iout,*) 
       write (iout,*) 'Constants for double torsionals'
+      do iblock=1,2
       do i=1,ntortyp
         do j=-ntortyp,ntortyp 
           do k=-ntortyp,ntortyp
@@ -607,7 +649,8 @@ cc     if (lprint) then
           enddo
         enddo
       enddo
-cc      endif
+      enddo
+      endif
 #endif
 C Read of Side-chain backbone correlation parameters
 C Modified 11 May 2012 by Adasko