1 double precision function qwolyness(creff,iprot)
4 include 'DIMENSIONS.ZSCOPT'
5 include 'COMMON.IOUNITS'
6 include 'COMMON.COMPAR'
8 include 'COMMON.INTERACT'
10 include 'COMMON.HEADER'
12 integer i,j,jl,ilnres,jlnres,klnres,k,l,il,kl,nl,np,ip,kp
14 double precision dist,qm
15 double precision qq,qqij,qqijCM,dij,d0ij,dijCM,d0ijCM
16 double precision qcontribs
18 double precision creff(3,maxres2)
19 logical lprn /.false./
27 if (itype(il).eq.ntyp1) cycle
29 if (itype(jl).eq.ntyp1) cycle
31 if (itype(il).ne.10) then
36 if (itype(jl).ne.10) then
41 qqijCM = qcontribs(il,jl,ilnres,jlnres,creff,iprot)
44 write (iout,*) "qqijCM",qqijCM
50 write (iout,*) "nl",nl," qq",qq
56 c---------------------------------------------------------------------------
57 double precision function qcontribs(il,jl,il1,jl1,creff,iprot)
60 include 'DIMENSIONS.ZSCOPT'
61 include 'COMMON.IOUNITS'
62 include 'COMMON.COMPAR'
63 include 'COMMON.CHAIN'
64 include 'COMMON.INTERACT'
66 include 'COMMON.HEADER'
67 include 'COMMON.CLASSES'
68 integer i,j,k,il,jl,il1,jl1,nd,iref,ib,iprot
71 double precision creff(3,maxres2)
72 double precision dij1,dij2,dij3,dij4,d0ij1,d0ij2,d0ij3,d0ij4,fac,
73 & fac1,ddave,ssij,ddqij
74 logical lprn /.false./
76 & (creff(1,jl)-creff(1,il))**2+
77 & (creff(2,jl)-creff(2,il))**2+
78 & (creff(3,jl)-creff(3,il))**2)
83 d0ij2=dsqrt((creff(1,jl1)-
85 & (creff(2,jl1)-creff(2,il))**2+
86 & (creff(3,jl1)-creff(3,il))**2)
88 ddave=ddave+(dij2-d0ij2)**2
92 d0ij3=dsqrt((creff(1,jl)-
94 & (creff(2,jl)-creff(2,il1))**2+
95 & (creff(3,jl)-creff(3,il1))**2)
97 ddave=ddave+(dij3-d0ij3)**2
100 if (il1.ne.il .and. jl1.ne.jl) then
101 d0ij4=dsqrt((creff(1,jl1)-
103 & (creff(2,jl1)-creff(2,il1))**2+
104 & (creff(3,jl1)-creff(3,il1))**2)
106 ddave=ddave+(dij4-d0ij4)**2
111 write (iout,*) "il",il," jl",jl,
112 & " itype",itype(il),itype(jl)," nd",nd
113 write (iout,*)"d0ij",d0ij1,d0ij2,d0ij3,d0ij4,
114 & " dij",dij1,dij2,dij3,dij4," ddave",ddave
117 c ssij = (0.25d0*d0ij1)**2
118 if (il.ne.il1 .and. jl.ne.jl1) then
119 c ssij = 16.0d0/(d0ij1*d0ij4)
120 ssij = sigma2(iprot)*sigma2(iprot)/(d0ij1*d0ij4)
122 c ssij = 16.0d0/(d0ij1*d0ij1)
123 c ssij = sigma2(iprot)*sigma2(iprot)/(d0ij1*d0ij1)
124 ssij = 1.0d0/(sigma2(iprot)*sigma2(iprot))
126 qcontribs = dexp(-0.5d0*ddave*ssij)