X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2Freadrtns.F;h=c61569b60f9434ef88fa0fd93c3a9340dfc56ab0;hb=7fcc0efe632e299b8b944facdca6b9320c8c78da;hp=e86d7e8938db1e86da611490223024c681c89c61;hpb=8edf1bfce4d6b0586a4bde13101f96f48377a5ce;p=unres.git

diff --git a/source/cluster/wham/src/readrtns.F b/source/cluster/wham/src/readrtns.F
index e86d7e8..c61569b 100644
--- a/source/cluster/wham/src/readrtns.F
+++ b/source/cluster/wham/src/readrtns.F
@@ -125,6 +125,7 @@ C Read weights of the subsequent energy terms.
       call reada(weightcard,'SCALSCP',scalscp,1.0d0)
       call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
       call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
+      call reada(weightcard,'WSCCOR',wsccor,1.0D0)
       if (index(weightcard,'SOFT').gt.0) ipot=6
 C 12/1/95 Added weight for the multi-body term WCORR
       call reada(weightcard,'WCORRH',wcorr,1.0D0)
@@ -149,7 +150,7 @@ C 12/1/95 Added weight for the multi-body term WCORR
       weights(18)=scal14
       write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,
      &  wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wturn3,
-     &  wturn4,wturn6
+     &  wturn4,wturn6,wsccor
    10 format (/'Energy-term weights (unscaled):'//
      & 'WSCC=   ',f10.6,' (SC-SC)'/
      & 'WSCP=   ',f10.6,' (SC-p)'/
@@ -167,7 +168,8 @@ C 12/1/95 Added weight for the multi-body term WCORR
      & 'WCORR6= ',f10.6,' (multi-body 6th order)'/
      & 'WTURN3= ',f10.6,' (turns, 3rd order)'/
      & 'WTURN4= ',f10.6,' (turns, 4th order)'/
-     & 'WTURN6= ',f10.6,' (turns, 6th order)')
+     & 'WTURN6= ',f10.6,' (turns, 6th order)'/
+     & 'WSCCOR= ',f10.6,' (SC-backbone torsinal correalations)')
       if (wcorr4.gt.0.0d0) then
         write (iout,'(/2a/)') 'Local-electrostatic type correlation ',
      &   'between contact pairs of peptide groups'
@@ -208,9 +210,9 @@ C Convert sequence to numeric code
 
       do i=1,nres
 #ifdef PROCOR
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) then
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then
 #else
-        if (itype(i).eq.21) then
+        if (itype(i).eq.ntyp1) then
 #endif
           itel(i)=0
 #ifdef PROCOR
@@ -252,8 +254,8 @@ C Convert sequence to numeric code
       nnt=1
       nct=nres
       print *,'NNT=',NNT,' NCT=',NCT
-      if (itype(1).eq.21) nnt=2
-      if (itype(nres).eq.21) nct=nct-1
+      if (itype(1).eq.ntyp1) nnt=2
+      if (itype(nres).eq.ntyp1) nct=nct-1
       if (nstart.lt.nnt) nstart=nnt
       if (nend.gt.nct .or. nend.eq.0) nend=nct
       write (iout,*) "nstart",nstart," nend",nend