From: Adam Kazimierz Sieradzan Date: Sat, 31 Aug 2013 09:28:36 +0000 (-0400) Subject: Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda.pl:unres into prerelease-3.2.1 X-Git-Tag: v.3.2~4^2~1 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;ds=sidebyside;h=a0cfc6ff57ed89f1e892957c94e58ac27587fa5e;hp=-c;p=unres.git Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda.pl:unres into prerelease-3.2.1 --- a0cfc6ff57ed89f1e892957c94e58ac27587fa5e diff --combined source/wham/src/energy_p_new.F index 003cb2f,b6540fb..13fe796 --- a/source/wham/src/energy_p_new.F +++ b/source/wham/src/energy_p_new.F @@@ -3104,7 -3104,7 +3104,7 @@@ 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