X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Fcluster%2Fwham%2Fsrc%2Fenergy_p_new.F;h=8ce7e5b082587cebaedc9c5523fb655fab8f62c7;hb=7b2b37b627d4824a841d3b5a018aa59d494b3d2f;hp=1fc05cbde9b2b14f0dc9b0df419ba671b97d778a;hpb=09087fef23592a51ad0d09815c3fc5f10e352a7b;p=unres.git diff --git a/source/cluster/wham/src/energy_p_new.F b/source/cluster/wham/src/energy_p_new.F index 1fc05cb..8ce7e5b 100644 --- a/source/cluster/wham/src/energy_p_new.F +++ b/source/cluster/wham/src/energy_p_new.F @@ -3106,7 +3106,7 @@ c include 'COMMON.SETUP' include 'COMMON.NAMES' - do i=1,19 + do i=1,max_template distancek(i)=9999999.9 enddo @@ -5166,11 +5166,9 @@ c 3 = SC...Ca...Ca...SCi cosphi=dcos(j*tauangle(intertyp,i)) sinphi=dsin(j*tauangle(intertyp,i)) esccor=esccor+v1ij*cosphi+v2ij*sinphi -#define DEBUG #ifdef DEBUG esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi #endif -#undef DEBUG gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) enddo gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci