unres_pdb last dummy residue corrected as in prerelease

[unres.git] / source / unres / src_MD / readrtns.F

diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index ecbb19f..74ba3d8 100644 (file)
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -997,6 +997,20 @@ C Convert sequence to numeric code
         do i=1,nres
           itype(i)=rescode(i,sequence(i),iscode)
         enddo
+        if (itype(2).eq.10.and.itype(1).eq.ntyp1) then
+          write (iout,*) 
+     &     "Glycine is the first full residue, initial dummy deleted"
+          do i=1,nres
+            itype(i)=itype(i+1)
+          enddo
+          nres=nres-1
+        endif
+        if (itype(nres-1).eq.10.and.itype(nres).eq.ntyp1) then
+          write (iout,*) 
+     &     "Glycine is the last full residue, terminal dummy deleted"
+          nres=nres-1
+        endif
+
 C Assign initial virtual bond lengths
         do i=2,nres
           vbld(i)=vbl
@@ -2950,7 +2964,7 @@ c    &                      "rescore(",k,i-3,") =",rescore(k,i-3)
 
             sigma_dih(k,i)=(rescore(k,i)+rescore(k,i-1)+
      &                     rescore(k,i-2)+rescore(k,i-3))/4.0
-c
+c            if (read2sigma) sigma_dih(k,i)=sigma_dih(k,i)/4.0
 c           write (iout,*) "Raw sigmas for dihedral angle restraints"
 c           write (iout,'(i5,10(2f8.2,4x))') i,sigma_dih(k,i)
 c           sigma_dih(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)*
@@ -2987,6 +3001,7 @@ c    &                      "rescore(",k,i-2,") =",rescore(k,i-2)
 c            read (ientin,*) sigma_theta(k,i) ! 1st variant
              sigma_theta(k,i)=(rescore(k,i)+rescore(k,i-1)+
      &                        rescore(k,i-2))/3.0
+c             if (read2sigma) sigma_theta(k,i)=sigma_theta(k,i)/3.0
              sigma_theta(k,i)=1.0d0/(sigma_theta(k,i)*sigma_theta(k,i))
 
 c            sigma_theta(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)*