8 include 'COMMON.IOUNITS'
10 include 'COMMON.CONTROL'
11 include 'COMMON.TORCNSTR'
12 double precision energia(0:n_ene)
13 character*5 angid(4) /'PHI','THETA','ALPHA','OMEGA'/
14 double precision ang_list(10)
15 double precision g(maxvar),x(maxvar),gnorm,etot
16 integer i,ii,iii,j,k,nf,nfun,iretcode,nmax,ntot
18 double precision urparm(1),fdum
20 double precision funcgrad,ff
23 write (iout,'(a,i3,a)')'Energy map constructed in the following ',
24 & nmap,' groups of variables:'
26 write (iout,'(2a,i3,a,i3)') angid(kang(i)),' of residues ',
27 & res1(i),' to ',res2(i)
31 if (nmax.lt.nstep(i)) nmax=nstep(i)
35 write (istat,'(1h#,a14,29a15)') (" ",k=1,nmap),
36 & (ename(print_order(k)),k=1,nprint_ene),"ETOT","GNORM"
44 if (nn(j).gt.nstep(j)) goto 10
47 Cd write (iout,*) i,iii,(nn(j),j=1,nmap)
49 ang_list(j)=ang_from(j)
50 & +(nn(j)-1)*(ang_to(j)-ang_from(j))/nstep(j)
52 goto (1,2,3,4), kang(j)
53 1 phi(k)=deg2rad*ang_list(j)
54 if (minim) phi0(k-res1(j)+1)=deg2rad*ang_list(j)
56 2 theta(k)=deg2rad*ang_list(j)
58 3 alph(k)=deg2rad*ang_list(j)
60 4 omeg(k)=deg2rad*ang_list(j)
66 call geom_to_var(nvar,x)
67 call minimize(etot,x,iretcode,nfun)
68 print *,'SUMSL return code is',iretcode,' eval ',nfun
72 call geom_to_var(nvar,x)
74 call etotal(energia(0))
81 call gradient(nvar,x,nf,g,uiparm,urparm,fdum)
90 c write (iout,'(6(1pe15.5))') (ang_list(k),k=1,nmap),etot,gnorm
91 write (istat,'(30e15.5)') (ang_list(k),k=1,nmap),
92 & (energia(print_order(ii)),ii=1,nprint_ene),etot,gnorm
93 c write (iout,*) 'POINT',I,' ANGLES:',(ang_list(k),k=1,nmap)
95 c call enerprint(energia)