From: Cezary Czaplewski Date: Fri, 29 Apr 2016 17:39:43 +0000 (+0200) Subject: correction to last commit with DIST2_CUT X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=2b8a4d552bccf11c345ab53f209c096b4870ec39;p=unres.git correction to last commit with DIST2_CUT --- diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F index 6b59d69..94dbea7 100644 --- a/source/unres/src_MD/readrtns.F +++ b/source/unres/src_MD/readrtns.F @@ -2581,7 +2581,7 @@ c call flush(iout) call readi(controlcard,"NPAIR",npair_,0) call readi(controlcard,"NDIST",ndist_,0) call reada(controlcard,'DIST_CUT',dist_cut,5.0d0) - call reada(controlcard,'DIST2_CUT',dist2_cut,9999.0d0) + call multreadi(controlcard,"IFRAG",ifrag_(1,1),2*nfrag_,0) call multreadi(controlcard,"IPAIR",ipair_(1,1),2*npair_,0) call multreada(controlcard,"WFRAG",wfrag_(1),nfrag_,0.0d0) @@ -2759,7 +2759,7 @@ c Alternative: reading from input call reada(controlcard,"HOMOL_THETA",waga_theta,1.0d0) ! new call reada(controlcard,"HOMOL_SCD",waga_d,1.0d0) ! new call reada(controlcard,'DIST_CUT',dist_cut,5.0d0) ! for diff ways of calc sigma - + call reada(controlcard,'DIST2_CUT',dist2_cut,9999.0d0) call readi(controlcard,"HOMOL_NSET",homol_nset,1) read2sigma=(index(controlcard,'READ2SIGMA').gt.0) start_from_model=(index(controlcard,'START_FROM_MODELS').gt.0) @@ -2890,7 +2890,7 @@ c write(iout,*) "rescore(",k,irec,") =",rescore(k,irec) y12=c(2,i)-c(2,j) z12=c(3,i)-c(3,j) distal=dsqrt(x12*x12+y12*y12+z12*z12) - + write (iout,*) k,i,j,distal,dist2_cut if (idomain(k,i).eq.idomain(k,j).and.idomain(k,i).ne.0 & .and. distal.le.dist2_cut ) then