X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new_barrier.F;h=5eca70429b7818d030f1da1761eadd9774284a56;hb=0310c77d61ccd0c4852fea91bb14e3112bafaec0;hp=79cd1b9815dbf5a43525e4da5f3d5122684b9c2c;hpb=d0d389b657069f2239991163a15a46c42a36e097;p=unres.git

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index 79cd1b9..5eca704 100644
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -6896,7 +6896,18 @@ 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
@@ -7049,11 +7060,12 @@ c      write (iout,*) idihconstr_start_homo,idihconstr_end_homo
       do i=idihconstr_start_homo,idihconstr_end_homo
         kat2=0.0d0
 c        betai=beta(i,i+1,i+2,i+3)
-        betai = phi(i+3)
+        betai = phi(i)
 c       write (iout,*) "betai =",betai
         do k=1,constr_homology
           dih_diff(k)=pinorm(dih(k,i)-betai)
-c         write (iout,*) "dih_diff(",k,") =",dih_diff(k)
+cd          write (iout,'(a8,2i4,2f15.8)') "dih_diff",i,k,dih_diff(k)
+cd     &                  ,sigma_dih(k,i)
 c          if (dih_diff(i,k).gt.3.14159) dih_diff(i,k)=
 c     &                                   -(6.28318-dih_diff(i,k))
 c          if (dih_diff(i,k).lt.-3.14159) dih_diff(i,k)=
@@ -7161,6 +7173,9 @@ c
 c         dtheta_i=theta(j)-thetaref(j,iref)
 c         dtheta_i=thetaref(k,i)-theta(i) ! original form without indexing
           theta_diff(k)=thetatpl(k,i)-theta(i)
+cd          write (iout,'(a8,2i4,2f15.8)') "theta_diff",i,k,theta_diff(k)
+cd     &                  ,sigma_theta(k,i)
+
 c
           utheta_i=-0.5d0*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta rmvd from Gaussian argument
 c         utheta_i=-0.5d0*waga_theta*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta?
@@ -7231,7 +7246,7 @@ c                                    Original sign inverted for calc of gradient
           dyy=-yytpl(k,i)+yytab(i) ! ibid y
           dzz=-zztpl(k,i)+zztab(i) ! ibid z
 c         write(iout,*) "dxx, dyy, dzz"
-c         write(iout,'(2i5,3f8.2)') k,i,dxx,dyy,dzz
+cd          write(iout,'(2i5,4f8.2)') k,i,dxx,dyy,dzz,sigma_d(k,i)
 c
           usc_diff_i=-0.5d0*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i)  ! waga_d rmvd from Gaussian argument
 c         usc_diff(i)=-0.5d0*waga_d*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d?