X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fenergy_p_new.F;h=2dc4aa73f8385a84c46c11f0fda4880445cd9170;hb=549a47d7bb5ff7b75c531eec0c406ae46281e1bb;hp=13fe796391da004f0100b8566f4fcacb12fc15d9;hpb=1d0e9dcb6fac90939a171f88b44ec03c40e7d40a;p=unres.git diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F index 13fe796..2dc4aa7 100644 --- a/source/wham/src/energy_p_new.F +++ b/source/wham/src/energy_p_new.F @@ -4601,6 +4601,12 @@ c 3 = SC...Ca...Ca...SCi cosphi=dcos(j*tauangle(intertyp,i)) sinphi=dsin(j*tauangle(intertyp,i)) esccor=esccor+v1ij*cosphi+v2ij*sinphi +<<<<<<< HEAD +======= +#ifdef DEBUG + esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi +#endif +>>>>>>> 3d6f9e7... Adam's changes to wham and cluster following previous commit gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) enddo gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci