read2sigma in wham and cluster_wham

[unres.git] / source / cluster / wham / src / energy_p_new.F

diff --git a/source/cluster/wham/src/energy_p_new.F b/source/cluster/wham/src/energy_p_new.F
index 8ce7e5b..3b1c095 100644 (file)
--- a/source/cluster/wham/src/energy_p_new.F
+++ b/source/cluster/wham/src/energy_p_new.F
@@ -3127,6 +3127,7 @@ c     write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
          dij=dist(i,j)
 c        write (iout,*) "dij(",i,j,") =",dij
          do k=1,constr_homology
+           if(.not.l_homo(k,ii)) cycle
            distance(k)=odl(k,ii)-dij
 c          write (iout,*) "distance(",k,") =",distance(k)
 c
@@ -3146,7 +3147,17 @@ c
            endif
          enddo
          
-         min_odl=minval(distancek)
+c         min_odl=minval(distancek)
+         do kk=1,constr_homology
+          if(l_homo(kk,ii)) then 
+            min_odl=distancek(kk)
+            exit
+          endif
+         enddo
+         do kk=1,constr_homology
+          if(l_homo(kk,ii) .and. distancek(kk).lt.min_odl) 
+     &              min_odl=distancek(kk)
+         enddo
 c        write (iout,* )"min_odl",min_odl
 #ifdef DEBUG
          write (iout,*) "ij dij",i,j,dij
@@ -3159,6 +3170,7 @@ c        write (iout,* )"min_odl",min_odl
 c Nie wiem po co to liczycie jeszcze raz!
 c            odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/ 
 c     &              (2*(sigma_odl(i,j,k))**2))
+           if(.not.l_homo(k,ii)) cycle
            if (waga_dist.ge.0.0d0) then
 c
 c          For Gaussian-type Urestr
@@ -3209,6 +3221,7 @@ c            godl=dexp(((-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2))
 c     &           *waga_dist)+min_odl
 c          sgodl=-godl(k)*distance(k)*sigma_odl(k,ii)*waga_dist
 c
+         if(.not.l_homo(k,ii)) cycle
          if (waga_dist.ge.0.0d0) then
 c          For Gaussian-type Urestr
 c
@@ -4018,7 +4031,7 @@ C
           coskt(k)=dcos(k*theti2)
           sinkt(k)=dsin(k*theti2)
         enddo
-        if (i.gt.3  .and. itype(i-3).ne.ntyp1) then
+        if (i.gt.3 .and. itype(max0(i-3,1)).ne.ntyp1) then
 #ifdef OSF
           phii=phi(i)
           if (phii.ne.phii) phii=150.0
@@ -5133,6 +5146,7 @@ c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
       esccor=0.0D0
       do i=itau_start,itau_end
         esccor_ii=0.0D0
+        if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
         isccori=isccortyp(itype(i-2))
         isccori1=isccortyp(itype(i-1))
         phii=phi(i)