X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M-SAXS-homology%2Fgen_rand_conf.F;h=8f98ffc6002927f09b29688669ec887128a521a2;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=cf4c6d243a80f6eb0c1a169197c2ef9940ac60ba;hpb=f690e8b70bab14132839afebf080d4a28363b226;p=unres.git diff --git a/source/unres/src_MD-M-SAXS-homology/gen_rand_conf.F b/source/unres/src_MD-M-SAXS-homology/gen_rand_conf.F index cf4c6d2..8f98ffc 100644 --- a/source/unres/src_MD-M-SAXS-homology/gen_rand_conf.F +++ b/source/unres/src_MD-M-SAXS-homology/gen_rand_conf.F @@ -846,6 +846,7 @@ c print *,'>>overlap_sc nnt=',nnt,' nct=',nct do i=iatsc_s,iatsc_e itypi=iabs(itype(i)) itypi1=iabs(itype(i+1)) + if (itypi.eq.ntyp1) cycle xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) @@ -858,6 +859,8 @@ c do j=istart(i,iint),iend(i,iint) ind=ind+1 itypj=iabs(itype(j)) + if (itypj.eq.ntyp1) cycle +c write (iout,*) "i,j",i,j," itypi,itypj",itypi,itypj dscj_inv=dsc_inv(itypj) sig0ij=sigma(itypi,itypj) chi1=chi(itypi,itypj)