X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fparmread.F;h=b7953b3ada063fc6859b6d277ad168896a03dd44;hb=3df086feea19ddecdec2c2244a0673dda9b4e692;hp=88c55d92681206427cf10b360251f7b2990668ce;hpb=5777ba5f2d65f7d033ad2593f52e044a891ded24;p=unres.git

diff --git a/source/unres/src_MD/parmread.F b/source/unres/src_MD/parmread.F
index 88c55d9..b7953b3 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):',
@@ -605,9 +642,9 @@ c      write (iout,*) 'ntortyp',ntortyp
 C
 C 6/23/01 Read parameters for double torsionals
 C
-      do i=1,ntortyp
-        do j=1,ntortyp
-          do k=1,ntortyp
+      do i=0,ntortyp-1
+        do j=-ntortyp+1,ntortyp-1
+          do k=-ntortyp+1,ntortyp-1
             read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
 c              write (iout,*) "OK onelett",
 c     &         i,j,k,t1,t2,t3
@@ -670,6 +707,7 @@ c     &         i,j,k,t1,t2,t3
           enddo
         enddo
       enddo
+      enddo
       endif
 #endif
 C Read of Side-chain backbone correlation parameters
@@ -688,8 +726,8 @@ c      write (iout,*) 'ntortyp',ntortyp
 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),
+        do j=1,nsccortyp
+         read (isccor,*,end=1113,err=1113) nterm_sccor(i,j),
      &             nlor_sccor(i,j)
           v0ijsccor=0.0d0
           v0ijsccor1=0.0d0
@@ -699,8 +737,8 @@ 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)
-	    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
@@ -734,7 +772,7 @@ cc maxinter is maximum interaction sites
             endif
              endif
              endif 
-	    read (isccor,*,end=1113,err=1113) 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)
             v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j)
@@ -742,7 +780,7 @@ cc maxinter is maximum interaction sites
             v0ijsccor3=v0ijsccor+si*v1sccor(k,l,-i,-j)
             si=-si
           enddo
-	  do k=1,nlor_sccor(i,j)
+         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)/