zmiany w WHAM PBC przed sprawdzeniem differow

[unres.git] / source / wham / src-M / parmread.F

diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F
index b2b64d5..ea6cb14 100644 (file)
--- a/source/wham/src-M/parmread.F
+++ b/source/wham/src-M/parmread.F
@@ -150,7 +150,7 @@ c Read the virtual-bond parameters, masses, and moments of inertia
 c and Stokes' radii of the peptide group and side chains
 c
 #ifdef CRYST_BOND
-      read (ibond,*) vbldp0,akp
+      read (ibond,*) vbldp0,vbldpdum,akp
       do i=1,ntyp
         nbondterm(i)=1
         read (ibond,*) vbldsc0(1,i),aksc(1,i)
@@ -162,7 +162,7 @@ c
         endif
       enddo
 #else
-      read (ibond,*) ijunk,vbldp0,akp,rjunk
+      read (ibond,*) ijunk,vbldp0,vbldpdum,akp,rjunk
       do i=1,ntyp
         read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),
      &   j=1,nbondterm(i))
@@ -295,6 +295,7 @@ C
 C Read the parameters of Utheta determined from ab initio surfaces
 C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
 C
+c      write (iout,*) "tu dochodze"
       read (ithep,*) nthetyp,ntheterm,ntheterm2,
      &  ntheterm3,nsingle,ndouble
       nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
@@ -302,6 +303,7 @@ C
       do i=-ntyp1,-1
         ithetyp(i)=-ithetyp(-i)
       enddo
+c      write (iout,*) "tu dochodze"
       do iblock=1,2
       do i=-maxthetyp,maxthetyp
         do j=-maxthetyp,maxthetyp
@@ -420,14 +422,14 @@ C
               write (iout,'(//a,10x,a)') " l","a[l]"
               write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k,iblock)
               write (iout,'(i2,1pe15.5)')
-     &           (l,aathet(l,i,j,k),l=1,ntheterm)
+     &           (l,aathet(l,i,j,k,iblock),l=1,ntheterm)
             do l=1,ntheterm2
               write (iout,'(//2h m,4(9x,a,3h[m,i1,1h]))')
      &          "b",l,"c",l,"d",l,"e",l
               do m=1,nsingle
                 write (iout,'(i2,4(1pe15.5))') m,
-     &          bbthet(m,l,i,j,k),ccthet(m,l,i,j,k,iblock),
-     &          ddthet(m,l,i,j,k),eethet(m,l,i,j,k,iblock)
+     &          bbthet(m,l,i,j,k,iblock),ccthet(m,l,i,j,k,iblock),
+     &          ddthet(m,l,i,j,k,iblock),eethet(m,l,i,j,k,iblock)
               enddo
             enddo
             do l=1,ntheterm3
@@ -980,8 +982,10 @@ C
         bpp (i,j)=-2.0D0*epp(i,j)*rri
         ael6(i,j)=elpp6(i,j)*4.2D0**6
         ael3(i,j)=elpp3(i,j)*4.2D0**3
+        lprint=.true.
         if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
      &                    ael6(i,j),ael3(i,j)
+         lprint=.false.
         enddo
       enddo
 C
@@ -1022,13 +1026,17 @@ C----------------------- LJK potential --------------------------------
       endif
       goto 50
 C---------------------- GB or BP potential -----------------------------
-   30 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),
-     &  (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip0(i),i=1,ntyp),
-     &  (alp(i),i=1,ntyp)
+   30 do i=1,ntyp
+       read (isidep,*)(eps(i,j),j=i,ntyp)
+      enddo
+      read (isidep,*)(sigma0(i),i=1,ntyp)
+      read (isidep,*)(sigii(i),i=1,ntyp)
+      read (isidep,*)(chip(i),i=1,ntyp)
+      read (isidep,*)(alp(i),i=1,ntyp)
 C For the GB potential convert sigma'**2 into chi'
       if (ipot.eq.4) then
        do i=1,ntyp
-         chip(i)=(chip0(i)-1.0D0)/(chip0(i)+1.0D0)
+         chip(i)=(chip(i)-1.0D0)/(chip(i)+1.0D0)
         enddo
       endif
       if (lprint) then