X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fparmread.F;h=cd9bda2c8b24d09b74b97c4effd8558e21e31e25;hb=bad9a29f3d173d1136fe6a2333446ab479351053;hp=b3f26b3a301995a8b9359529a22d14902d175b30;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git

diff --git a/source/unres/src_MD/parmread.F b/source/unres/src_MD/parmread.F
index b3f26b3..cd9bda2 100644
--- a/source/unres/src_MD/parmread.F
+++ b/source/unres/src_MD/parmread.F
@@ -276,6 +276,17 @@ C
       enddo
       call flush(iout)
       endif
+      write (2,*) "Start reading THETA_PDB"
+      do i=1,ntyp
+        read (ithep_pdb,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2),
+     &    (bthet(j,i),j=1,2)
+        read (ithep_pdb,*,err=111,end=111) (polthet(j,i),j=0,3)
+	read (ithep_pdb,*,err=111,end=111) (gthet(j,i),j=1,3)
+	read (ithep_pdb,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
+	sigc0(i)=sigc0(i)**2
+      enddo
+      write (2,*) "End reading THETA_PDB"
+      close (ithep_pdb)
 #endif
       close(ithep)
 #ifdef CRYST_SC
@@ -363,6 +374,48 @@ C
          enddo  
        endif
       enddo
+C
+C Read the parameters of the probability distribution/energy expression
+C of the side chains.
+C
+      do i=1,ntyp
+	read (irotam_pdb,'(3x,i3,f8.3)',end=112,err=112) nlob(i),dsc(i)
+        if (i.eq.10) then
+          dsc_inv(i)=0.0D0
+        else
+          dsc_inv(i)=1.0D0/dsc(i)
+        endif
+	if (i.ne.10) then
+        do j=1,nlob(i)
+          do k=1,3
+            do l=1,3
+              blower(l,k,j)=0.0D0
+            enddo
+          enddo
+        enddo  
+	bsc(1,i)=0.0D0
+        read(irotam_pdb,*,end=112,err=112)(censc(k,1,i),k=1,3),
+     &    ((blower(k,l,1),l=1,k),k=1,3)
+	do j=2,nlob(i)
+	  read (irotam_pdb,*,end=112,err=112) bsc(j,i)
+	  read (irotam_pdb,*,end=112,err=112) (censc(k,j,i),k=1,3),
+     &                                 ((blower(k,l,j),l=1,k),k=1,3)
+        enddo
+	do j=1,nlob(i)
+	  do k=1,3
+	    do l=1,k
+	      akl=0.0D0
+	      do m=1,3
+		akl=akl+blower(k,m,j)*blower(l,m,j)
+              enddo
+	      gaussc(k,l,j,i)=akl
+	      gaussc(l,k,j,i)=akl
+            enddo
+          enddo 
+	enddo
+	endif
+      enddo
+      close (irotam_pdb)
 #endif
       close(irotam)
 
@@ -500,33 +553,60 @@ C
       enddo
       endif
 #endif
+C Read of Side-chain backbone correlation parameters
+C Modified 11 May 2012 by Adasko
+CCC
 C
-C 5/21/07 (AL) Read coefficients of the backbone-local sidechain-local
-C         correlation energies.
-C
-      read (isccor,*,end=119,err=119) nterm_sccor
-      do i=1,20
-	do j=1,20
-          read (isccor,'(a)')
-	  do k=1,nterm_sccor
-	    read (isccor,*,end=119,err=119) kk,v1sccor(k,i,j),
-     &        v2sccor(k,i,j) 
+      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=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=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=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)
+          enddo
+          v0sccor(i,j)=v0ijsccor
         enddo
       enddo
+      enddo
       close (isccor)
+      
       if (lprint) then
-	write (iout,'(/a/)') 'Torsional constants of SCCORR:'
-	do i=1,20
-	  do j=1,20
+	write (iout,'(/a/)') 'Torsional constants:'
+	do i=1,nsccortyp
+	  do j=1,nsccortyp
             write (iout,*) 'ityp',i,' jtyp',j
-            do k=1,nterm_sccor
-	      write (iout,'(2(1pe15.5))') v1sccor(k,i,j),v2sccor(k,i,j)
+            write (iout,*) 'Fourier constants'
+            do k=1,nterm_sccor(i,j)
+      write (iout,'(2(1pe15.5))') v1sccor(k,l,i,j),v2sccor(k,l,i,j)
+            enddo
+            write (iout,*) 'Lorenz constants'
+            do k=1,nlor_sccor(i,j)
+	      write (iout,'(3(1pe15.5))') 
+     &         vlor1sccor(k,i,j),vlor2sccor(k,i,j),vlor3sccor(k,i,j)
             enddo
           enddo
         enddo
       endif
 C
+C
 C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local
 C         interaction energy of the Gly, Ala, and Pro prototypes.
 C
@@ -886,6 +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,*)