X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2Finitialize_p.F;h=f8b9426bfb19ffa2e5c93a82833f316afbd5c8db;hb=b3332a0737da32abddd105126f2c43a69da0419d;hp=06e7b0b07e3e1e827f57710be51003372f7c1fe2;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git diff --git a/source/cluster/wham/src/initialize_p.F b/source/cluster/wham/src/initialize_p.F index 06e7b0b..f8b9426 100644 --- a/source/cluster/wham/src/initialize_p.F +++ b/source/cluster/wham/src/initialize_p.F @@ -155,6 +155,9 @@ C Initialize the bridge arrays ihpb(i)=0 jhpb(i)=0 enddo + do i=1,maxres + dyn_ss_mask(i)=.false. + enddo C C Initialize timing. C @@ -291,6 +294,7 @@ cd & (ihpb(i),jhpb(i),i=1,nss) do ii=1,nss if (ihpb(ii).eq.i+nres) then scheck=.true. + if (dyn_ss) go to 10 jj=jhpb(ii)-nres goto 10 endif @@ -475,6 +479,9 @@ C Partition local interactions call int_bounds(nct-nnt-2,iphi_start,iphi_end) iphi_start=iphi_start+nnt+2 iphi_end=iphi_end+nnt+2 + call int_bounds(nres-3,itau_start,itau_end) + itau_start=itau_start+3 + itau_end=itau_end+3 if (lprint) then write (iout,*) 'Processor:',MyID, & ' loc_start',loc_start,' loc_end',loc_end, @@ -498,6 +505,9 @@ C Partition local interactions ithet_end=nres iphi_start=nnt+3 iphi_end=nct + itau_start=4 + itau_end=nres + #endif return end