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=b7e216ce4b64e0193901e534fb1eeda78f05ced7;hb=33891f893dba6345f4a0ec712fe246bdf4d468eb;hp=fa388be8119f2f3171e65d7b5698e44d8f86010c;hpb=24267f5c78a1b1b5b8a5eaec6ec89a085630502e;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 fa388be..b7e216c 100644
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -296,6 +296,8 @@ C
       energia(17)=estr
       energia(20)=Uconst+Uconst_back
       energia(21)=esccor
+c    Here are the energies showed per procesor if the are more processors 
+c    per molecule then we sum it up in sum_energy subroutine 
 c      print *," Processor",myrank," calls SUM_ENERGY"
       call sum_energy(energia,.true.)
 c      print *," Processor",myrank," left SUM_ENERGY"
@@ -5114,7 +5116,7 @@ c        write (2,*) "xx",xx," yy",yy," zz",zz
 Cc diagnostics - remove later
         xx1 = dcos(alph(2))
         yy1 = dsin(alph(2))*dcos(omeg(2))
-        zz1 = -dsign(1.0,itype(i))*dsin(alph(2))*dsin(omeg(2))
+        zz1 = -dsign(1.0,dfloat(itype(i)))*dsin(alph(2))*dsin(omeg(2))
         write(2,'(3f8.1,3f9.3,1x,3f9.3)') 
      &    alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
      &    xx1,yy1,zz1