X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fmolread_zs.F;h=e97051db9280460d94fd7b56d40bb931f17f69e4;hb=5316f1d82cb17d390be734cefbfca809cc65dcc4;hp=a7166b726d322729d1ecd28c150403cecbe35d36;hpb=34d9af87d8a30caeb12b841c0310ced100c44970;p=unres.git

diff --git a/source/wham/src/molread_zs.F b/source/wham/src/molread_zs.F
index a7166b7..e97051d 100644
--- a/source/wham/src/molread_zs.F
+++ b/source/wham/src/molread_zs.F
@@ -52,15 +52,15 @@ C Convert sequence to numeric code
       write (iout,'(20i4)') (itype(i),i=1,nres)
       do i=1,nres-1
 #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
-        else if (itype(i+1).ne.20) then
+        else if (iabs(itype(i+1)).ne.20) then
 #else
-        else if (itype(i).ne.20) then
+        else if (iabs(itype(i)).ne.20) then
 #endif
           itel(i)=1
         else
@@ -91,8 +91,8 @@ C Convert sequence to numeric code
 
       nnt=1
       nct=nres
-      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
       write(iout,*) 'NNT=',NNT,' NCT=',NCT
 c Read distance restraints
       if (constr_dist.gt.0) then
@@ -205,7 +205,10 @@ C bridging residues.
       endif
       endif
       if (ns.gt.0.and.dyn_ss) then
+C /06/28/2013 Adasko:ns is number of Cysteins bonded also called half of
+C the bond
           do i=nss+1,nhpb
+C /06/28/2013 Adasko: nss number of full SS bonds
             ihpb(i-nss)=ihpb(i)
             jhpb(i-nss)=jhpb(i)
             forcon(i-nss)=forcon(i)
@@ -216,6 +219,7 @@ C bridging residues.
           call hpb_partition
           do i=1,ns
             dyn_ss_mask(iss(i))=.true.
+C /06/28/2013 Adasko: dyn_ss_mask which Cysteins can form disulfidebond
 c          write(iout,*) i,iss(i),dyn_ss_mask(iss(i)),"ATU"
           enddo
       endif