X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fparmread.F;h=4f5ae043643a68c3c960e440965143e655017c9c;hb=7baaf36efbc265e029ec93a4bb1adfadfd55d7bf;hp=750f03e1fd0e37545817e82f91da0fbaf3c09120;hpb=a1081b395546875bbbdb59cdd25f52d974adf2a6;p=unres.git

diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F
index 750f03e..4f5ae04 100644
--- a/source/wham/src-M/parmread.F
+++ b/source/wham/src-M/parmread.F
@@ -35,6 +35,7 @@ C
       character*16 key
       integer iparm
       double precision ip,mp
+      character*6 res1
 C      write (iout,*) "KURWA"
 C
 C Body
@@ -56,19 +57,24 @@ C Assign virtual-bond length
 
       write (iout,*) "iparm",iparm," myparm",myparm
 c If reading not own parameters, skip assignment
-      call reada(weightcard,"D0CM",d0cm,3.78d0)
-      call reada(weightcard,"AKCM",akcm,15.1d0)
-      call reada(weightcard,"AKTH",akth,11.0d0)
-      call reada(weightcard,"AKCT",akct,12.0d0)
-      call reada(weightcard,"V1SS",v1ss,-1.08d0)
-      call reada(weightcard,"V2SS",v2ss,7.61d0)
-      call reada(weightcard,"V3SS",v3ss,13.7d0)
-      call reada(weightcard,"EBR",ebr,-5.50D0)
+      call reada(controlcard,"D0CM",d0cm,3.78d0)
+      call reada(controlcard,"AKCM",akcm,15.1d0)
+      call reada(controlcard,"AKTH",akth,11.0d0)
+      call reada(controlcard,"AKCT",akct,12.0d0)
+      call reada(controlcard,"V1SS",v1ss,-1.08d0)
+      call reada(controlcard,"V2SS",v2ss,7.61d0)
+      call reada(controlcard,"V3SS",v3ss,13.7d0)
+      call reada(controlcard,"EBR",ebr,-5.50D0)
       call reada(controlcard,"DTRISS",dtriss,1.0D0)
       call reada(controlcard,"ATRISS",atriss,0.3D0)
       call reada(controlcard,"BTRISS",btriss,0.02D0)
       call reada(controlcard,"CTRISS",ctriss,1.0D0)
       dyn_ss=(index(controlcard,'DYN_SS').gt.0)
+      write(iout,*) "ATRISS",atriss
+      write(iout,*) "BTRISS",btriss
+      write(iout,*) "CTRISS",ctriss
+      write(iout,*) "DTRISS",dtriss
+
 C      do i=1,maxres
 C        dyn_ss_mask(i)=.false.
 C      enddo
@@ -135,6 +141,7 @@ c
       wbond=ww(18)
       wsccor=ww(19)
       whpb=ww(15)
+      wstrain=ww(15)
       endif
 
       call card_concat(controlcard,.false.)
@@ -351,7 +358,7 @@ 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"
+      write (iout,*) "tu dochodze"
       read (ithep,*) nthetyp,ntheterm,ntheterm2,
      &  ntheterm3,nsingle,ndouble
       nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
@@ -359,7 +366,7 @@ c      write (iout,*) "tu dochodze"
       do i=-ntyp1,-1
         ithetyp(i)=-ithetyp(-i)
       enddo
-c      write (iout,*) "tu dochodze"
+      write (iout,*) "tu dochodze"
       do iblock=1,2
       do i=-maxthetyp,maxthetyp
         do j=-maxthetyp,maxthetyp
@@ -388,11 +395,13 @@ c      write (iout,*) "tu dochodze"
         enddo
       enddo
       enddo
+C      write (iout,*) "KURWA1"
       do iblock=1,2
       do i=0,nthetyp
         do j=-nthetyp,nthetyp
           do k=-nthetyp,nthetyp
             read (ithep,'(6a)') res1
+            write(iout,*) res1,i,j,k
             read (ithep,*) aa0thet(i,j,k,iblock)
             read (ithep,*)(aathet(l,i,j,k,iblock),l=1,ntheterm)
             read (ithep,*)
@@ -410,6 +419,7 @@ c      write (iout,*) "tu dochodze"
           enddo
         enddo
       enddo
+C       write(iout,*) "KURWA1.1"
 C
 C For dummy ends assign glycine-type coefficients of theta-only terms; the
 C coefficients of theta-and-gamma-dependent terms are zero.
@@ -429,6 +439,7 @@ C
         aa0thet(nthetyp+1,i,nthetyp+1,iblock)=0.0d0
       enddo
       enddo
+C       write(iout,*) "KURWA1.5"
 C Substitution for D aminoacids from symmetry.
       do iblock=1,2
       do i=-nthetyp,0
@@ -507,7 +518,7 @@ C
       call flush(iout)
       endif
 #endif
-
+C      write(iout,*) 'KURWA2'
 #ifdef CRYST_SC
 C
 C Read the parameters of the probability distribution/energy expression
@@ -615,6 +626,7 @@ C
       enddo
 #endif
       close(irotam)
+C      write (iout,*) 'KURWAKURWA'
 #ifdef CRYST_TOR
 C
 C Read torsional parameters in old format
@@ -1265,7 +1277,7 @@ C      AKCT = 12.0d0
 C      V1SS =-1.08d0
 C      V2SS = 7.61d0
 C      V3SS = 13.7d0
-
+      write (iout,*) dyn_ss,'dyndyn'
       if (dyn_ss) then
         ss_depth=ebr/wsc-0.25*eps(1,1)
 C        write(iout,*) akcm,whpb,wsc,'KURWA'