Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda.pl:unres into prerelease-3.2.1
authorAdam Kazimierz Sieradzan <adasko@sun1.chem.univ.gda.pl>
Sat, 31 Aug 2013 09:28:36 +0000 (05:28 -0400)
committerAdam Kazimierz Sieradzan <adasko@sun1.chem.univ.gda.pl>
Sat, 31 Aug 2013 09:28:36 +0000 (05:28 -0400)
1  2 
source/wham/src/energy_p_new.F

        include 'COMMON.FFIELD'
        include 'COMMON.CONTROL'
        double precision u(3),ud(3)
-       lprn=.false.
+       logical :: lprn=.false.
        estr=0.0d0
        do i=nnt+1,nct
          diff = vbld(i)-vbldp0
@@@ -3590,13 -3590,10 +3590,13 @@@ c        call flush(iout
            enddo
          enddo
  10      continue
 -        if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)') 
 -     &   i,theta(i)*rad2deg,phii*rad2deg,
 +c        lprn1=.true.
 +        if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)') 
 +     &  'ebe',i,theta(i)*rad2deg,phii*rad2deg,
       &   phii1*rad2deg,ethetai
 +c        lprn1=.false.
          etheta=etheta+ethetai
 +        
          if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
          if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
          gloc(nphi+i-2,icg)=wang*dethetai