1 subroutine rms_nac_nnc(rms,frac,frac_nn,co,lprn)
2 implicit real*8 (a-h,o-z)
5 include 'COMMON.CONTACTS'
6 include 'COMMON.IOUNITS'
7 double precision przes(3),obr(3,3)
9 c call fitsq(rms,c(1,nstart_seq),cref(1,nstart_sup),nsup,przes,
13 call contact(.false.,ncont,icont,co)
14 frac=contact_fract(ncont,ncont_ref,icont,icont_ref)
15 frac_nn=contact_fract_nn(ncont,ncont_ref,icont,icont_ref)
16 if (lprn) write (iout,'(a,f8.3/a,f8.3/a,f8.3/a,f8.3)')
17 & 'RMS deviation from the reference structure:',rms,
18 & ' % of native contacts:',frac*100,
19 & ' % of nonnative contacts:',frac_nn*100,
20 & ' contact order:',co
24 c---------------------------------------------------------------------------
26 implicit real*8 (a-h,o-z)
31 include 'COMMON.CHAIN'
32 include 'COMMON.IOUNITS'
33 include 'COMMON.INTERACT'
34 include 'COMMON.CONTROL'
36 double precision przes(3),obrot(3,3)
37 double precision ccopy(3,maxres2+2),crefcopy(3,maxres2+2)
44 c print *,"nz_start",nz_start," nz_end",nz_end
45 c if (symetr.le.1) then
46 C print *,nperm,"nperm"
48 c do i=nz_start,nz_end
52 c ccopy(k,iatom)=c(k,i+nstart_seq-nstart_sup)
53 c crefcopy(k,iatom,kkk)=cref(k,i,kkk)
55 c if (iz_sc.eq.1.and.iti.ne.10) then
58 c ccopy(k,iatom)=c(k,nres+i+nstart_seq-nstart_sup)
59 c crefcopy(k,iatom,kkk)=cref(k,nres+i,kkk)
70 ccopy(k,iatom)=c(k,i+nstart_seq-nstart_sup)
71 crefcopy(k,iatom)=cref(k,i,kkk)
73 if (iz_sc.eq.1.and.iti.ne.10) then
76 ccopy(k,iatom)=c(k,nres+i+nstart_seq-nstart_sup)
77 crefcopy(k,iatom)=cref(k,nres+i,kkk)
86 C write (iout,*) 'Ccopy and CREFcopy adasko',iatom
87 C print '(i5,3f10.5,5x,3f10.5)',(k,(ccopy(j,k),j=1,3),
88 C & (crefcopy(j,k),j=1,3),k=1,iatom)
89 C write (iout,'(i5,3f10.5,5x,3f10.5)') (k,(ccopy(j,k),j=1,3),
90 C & (crefcopy(j,k),j=1,3),k=1,iatom)
92 Cc ----- end diagnostics
94 call fitsq(roznica,ccopy(1,1),crefcopy(1,1),iatom,
95 & przes,obrot,non_conv)
97 print *,'Problems in FITSQ!!! rmsd'
98 write (iout,*) 'Problems in FITSQ!!! rmsd'
99 print *,'Ccopy and CREFcopy'
100 write (iout,*) 'Ccopy and CREFcopy'
101 print '(i5,3f10.5,5x,3f10.5)',(k,(ccopy(j,k),j=1,3),
102 & (crefcopy(j,k),j=1,3),k=1,iatom)
103 write (iout,'(i5,3f10.5,5x,3f10.5)') (k,(ccopy(j,k),j=1,3),
104 & (crefcopy(j,k),j=1,3),k=1,iatom)
106 c call mpi_abort(mpi_comm_world,ierror,ierrcode)
112 C write (iout,*) "roznica", roznica,kkk
113 if (roznica.le.rminroz) rminroz=roznica
115 drms=dsqrt(dabs(rminroz))
117 c write (iout,*) "nperm,symetr", nperm,symetr
118 c ---- end diagnostics
122 c--------------------------------------------
123 subroutine rmsd_csa(drms)
124 implicit real*8 (a-h,o-z)
129 include 'COMMON.CHAIN'
130 include 'COMMON.IOUNITS'
131 include 'COMMON.INTERACT'
133 double precision przes(3),obrot(3,3)
134 double precision ccopy(3,maxres2+2),crefcopy(3,maxres2+2)
141 ccopy(k,iatom)=c(k,i)
142 crefcopy(k,iatom)=crefjlee(k,i)
144 if (iz_sc.eq.1.and.iti.ne.10) then
147 ccopy(k,iatom)=c(k,nres+i)
148 crefcopy(k,iatom)=crefjlee(k,nres+i)
153 call fitsq(roznica,ccopy(1,1),crefcopy(1,1),iatom,
154 & przes,obrot,non_conv)
156 print *,'Problems in FITSQ!!! rmsd_csa'
157 write (iout,*) 'Problems in FITSQ!!! rmsd_csa'
158 print *,'Ccopy and CREFcopy'
159 write (iout,*) 'Ccopy and CREFcopy'
160 print '(i5,3f10.5,5x,3f10.5)',(k,(ccopy(j,k),j=1,3),
161 & (crefcopy(j,k),j=1,3),k=1,iatom)
162 write (iout,'(i5,3f10.5,5x,3f10.5)') (k,(ccopy(j,k),j=1,3),
163 & (crefcopy(j,k),j=1,3),k=1,iatom)
165 call mpi_abort(mpi_comm_world,ierror,ierrcode)
170 drms=dsqrt(dabs(roznica))