1 subroutine contact(lprint,ncont,icont,ist,ien)
4 include 'DIMENSIONS.ZSCOPT'
5 include 'COMMON.CONTROL'
6 include 'COMMON.IOUNITS'
8 include 'COMMON.INTERACT'
9 include 'COMMON.FFIELD'
10 include 'COMMON.NAMES'
12 include 'COMMON.CONTPAR'
13 include 'COMMON.LOCAL'
14 integer ist,ien,kkk,iti,itj,itypi,itypj,i1,i2,it1,it2
16 real*8 cscore(maxcont),omt1(maxcont),omt2(maxcont),omt12(maxcont),
17 & ddsc(maxcont),ddla(maxcont),ddlb(maxcont)
18 integer ncont,icont(2,maxcont)
19 real*8 u,v,a(3),b(3),dla,dlb
25 write (iout,110) restyp(itype(i)),i,c(1,i),c(2,i),
26 & c(3,i),dc(1,nres+i),dc(2,nres+i),dc(3,nres+i),
27 & dc_norm(1,nres+i),dc_norm(2,nres+i),dc_norm(3,nres+i)
30 110 format (a,'(',i3,')',9f8.3)
37 xj = c(1,nres+j)-c(1,nres+i)
38 yj = c(2,nres+j)-c(2,nres+i)
39 zj = c(3,nres+j)-c(3,nres+i)
40 dxi = dc_norm(1,nres+i)
41 dyi = dc_norm(2,nres+i)
42 dzi = dc_norm(3,nres+i)
43 dxj = dc_norm(1,nres+j)
44 dyj = dc_norm(2,nres+j)
45 dzj = dc_norm(3,nres+j)
50 c write (iout,*) (a(k),k=1,3),(b(k),k=1,3)
51 if (icomparfunc.eq.1) then
52 call contfunc(csc,iti,itj)
53 else if (icomparfunc.eq.2) then
54 call scdist(csc,iti,itj)
55 else if (icomparfunc.eq.3 .or. icomparfunc.eq.5) then
56 csc = dist(nres+i,nres+j)
57 else if (icomparfunc.eq.4) then
58 call odlodc(c(1,i),c(1,j),a,b,u,v,dla,dlb,csc)
60 write (*,*) "Error - Unknown sidechain contact function"
61 write (iout,*) "Error - Unknown sidechain contact function"
63 if (csc.lt.sc_cutoff(iti,itj)) then
64 c write(iout,*) "i",i," j",j," dla",dla,dsc(iti),
65 c & " dlb",dlb,dsc(itj)," csc",csc,sc_cutoff(iti,itj),
66 c & dxi,dyi,dzi,dxi**2+dyi**2+dzi**2,
67 c & dxj,dyj,dzj,dxj**2+dyj**2+dzj**2,om1,om2,om12,
69 c write(iout,*)'egb',itypi,itypj,chi1,chi2,chip1,chip2,
70 c & sig0ij,rij,rrij,om1,om2,om12,chiom1,chiom2,chiom12,
71 c & chipom1,chipom2,chipom12,sig,eps2rt,rij_shift,e2,evdw,
87 write (iout,'(a)') 'Contact map:'
93 write (iout,'(i3,2x,a,i4,2x,a,i4,5f8.3,3f10.5)')
94 & i,restyp(it1),i1,restyp(it2),i2,cscore(i),
95 & sc_cutoff(it1,it2),ddsc(i),ddla(i),ddlb(i),
96 & omt1(i),omt2(i),omt12(i)
101 c----------------------------------------------------------------------------
102 double precision function contact_fract(ncont,ncont_ref,
106 include 'COMMON.IOUNITS'
108 integer ncont,ncont_ref,icont(2,maxcont),icont_ref(2,maxcont)
110 c print *,'ncont=',ncont,' ncont_ref=',ncont_ref
111 c write (iout,'(20i4)') (icont_ref(1,i),i=1,ncont_ref)
112 c write (iout,'(20i4)') (icont_ref(2,i),i=1,ncont_ref)
113 c write (iout,'(20i4)') (icont(1,i),i=1,ncont)
114 c write (iout,'(20i4)') (icont(2,i),i=1,ncont)
117 if (icont(1,i).eq.icont_ref(1,j) .and.
118 & icont(2,i).eq.icont_ref(2,j)) nmatch=nmatch+1
121 c print *,' nmatch=',nmatch
122 c contact_fract=dfloat(nmatch)/dfloat(max0(ncont,ncont_ref))
123 contact_fract=dfloat(nmatch)/dfloat(ncont_ref)
126 c------------------------------------------------------------------------------
127 subroutine pept_cont(lprint,ncont,icont)
130 include 'DIMENSIONS.ZSCOPT'
131 include 'COMMON.IOUNITS'
132 include 'COMMON.CHAIN'
133 include 'COMMON.INTERACT'
134 include 'COMMON.FFIELD'
135 include 'COMMON.NAMES'
136 integer ncont,icont(2,maxcont)
137 integer i,j,k,kkk,i1,i2,it1,it2
143 print *,'Entering pept_cont: nnt=',nnt,' nct=',nct
146 c(k,2*nres+1)=0.5d0*(c(k,i)+c(k,i+1))
150 c(k,2*nres+2)=0.5d0*(c(k,j)+c(k,j+1))
152 if (dist(2*nres+1,2*nres+2).lt.rcomp) then
160 write (iout,'(a)') 'PP contact map:'
166 write (iout,'(i3,2x,a,i4,2x,a,i4)')
167 & i,restyp(it1),i1,restyp(it2),i2