1 double precision function rmsnat(ib,jcon,iref,iprot)
4 include 'DIMENSIONS.ZSCOPT'
5 include 'COMMON.IOUNITS'
6 include 'COMMON.COMPAR'
8 include 'COMMON.INTERACT'
10 double precision creff(3,maxres2),cc(3,maxres2)
11 double precision przes(3),obrot(3,3)
13 integer ishif,i,ii,j,jcon,ib,iref,iprot
15 if (caonly(iprot)) then
16 call fitsq(rms,c(1,nstart_sup(iprot)),cref(1,nstart_sup(iprot),
17 & iref,ib,iprot),nsup(iprot),przes,obrot,non_conv)
18 else if (sconly(iprot)) then
19 call fitsq(rms,c(1,nstart_sup(iprot)+nres),
20 & cref(1,nstart_sup(iprot)+nres,iref,ib,
21 & iprot),nsup(iprot),przes,obrot,non_conv)
24 do i=nstart_sup(iprot),nend_sup(iprot)
28 creff(j,ii)=cref(j,i,iref,ib,iprot)
31 do i=nstart_sup(iprot),nend_sup(iprot)
32 if (itype(i).ne.10 .and. itype(i).ne.21) then
36 creff(j,ii)=cref(j,i+nres,iref,ib,iprot)
40 call fitsq(rms,cc(1,1),creff(1,1),ii,przes,obrot,non_conv)
43 print *,'Error: FITSQ non-convergent, jcon',jcon
45 else if (rms.lt.-1.0d-6) then
46 print *,'Error: rms^2 = ',rms,jcon
48 else if (rms.ge.1.0d-6 .and. rms.lt.0) then