UNRES caly zmienione 21 na ntyp1

diff --git a/source/cluster/wham/src/energy_p_new.F b/source/cluster/wham/src/energy_p_new.F
index 4fe5b59..622a1c6 100644 (file)
--- a/source/cluster/wham/src/energy_p_new.F
+++ b/source/cluster/wham/src/energy_p_new.F
@@ -4508,14 +4508,14 @@ c   2 = Ca...Ca...Ca...SC
 c   3 = SC...Ca...Ca...SCi
         gloci=0.0D0
         if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
-     &      (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
-     &      (itype(i-1).eq.21)))
+     &      (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or.
+     &      (itype(i-1).eq.ntyp1)))
      &    .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
-     &     .or.(itype(i-2).eq.21)))
+     &     .or.(itype(i-2).eq.ntyp1)))
      &    .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
-     &      (itype(i-1).eq.21)))) cycle
-        if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
-        if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
+     &      (itype(i-1).eq.ntyp1)))) cycle
+        if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
+        if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1))
      & cycle
         do j=1,nterm_sccor(isccori,isccori1)
           v1ij=v1sccor(j,intertyp,isccori,isccori1)

diff --git a/source/cluster/wham/src/readpdb.f b/source/cluster/wham/src/readpdb.f
index de5811c..8b6cb80 100644 (file)
--- a/source/cluster/wham/src/readpdb.f
+++ b/source/cluster/wham/src/readpdb.f
@@ -31,7 +31,7 @@ C Start new residue.
               ishift=ires-1
               if (res.ne.'GLY' .and. res.ne. 'ACE') then
                 ishift=ishift-1
-                itype(1)=21
+                itype(1)=ntyp1
               endif
               ibeg=0          
             endif
@@ -63,7 +63,7 @@ C Calculate the CM of the last side chain.
       nstart_sup=1
       if (itype(nres).ne.10) then
         nres=nres+1
-        itype(nres)=21
+        itype(nres)=ntyp1
         do j=1,3
           dcj=c(j,nres-2)-c(j,nres-3)
           c(j,nres)=c(j,nres-1)+dcj
@@ -79,7 +79,7 @@ C Calculate the CM of the last side chain.
         c(j,nres+1)=c(j,1)
         c(j,2*nres)=c(j,nres)
       enddo
-      if (itype(1).eq.21) then
+      if (itype(1).eq.ntyp1) then
         nsup=nsup-1
         nstart_sup=2
         do j=1,3

diff --git a/source/cluster/wham/src/readrtns.F b/source/cluster/wham/src/readrtns.F
index e86d7e8..4ccad2c 100644 (file)
--- a/source/cluster/wham/src/readrtns.F
+++ b/source/cluster/wham/src/readrtns.F
@@ -208,9 +208,9 @@ 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 +252,8 @@ 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