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)
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)
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