X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fenecalc1.F;h=8a52e49323d8ed4338165f9d64ba483ab4f88fd9;hp=81668b57c87bbc06a02f23a87ce575acb2434bb9;hb=9a54ab407f6d0d9d564d52763b3e2136450b9ffc;hpb=c6588e178e83ce42d404f65fecf3dc0aa71764c5 diff --git a/source/wham/src-M/enecalc1.F b/source/wham/src-M/enecalc1.F index 81668b5..8a52e49 100644 --- a/source/wham/src-M/enecalc1.F +++ b/source/wham/src-M/enecalc1.F @@ -160,12 +160,15 @@ c & " kfac",kfac,"quot",quot," fT",fT C write (iout,*) "tuz przed energia" call etotal(energia(0),fT) C write (iout,*) "tuz za energia" - +#define DEBUG #ifdef DEBUG write (iout,*) "Conformation",i write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres) write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct) call enerprint(energia(0),fT) +#endif +#undef DEBUG +#ifdef DEBUG write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21) write (iout,*) "ftors",ftors call briefout(i,energia(0))