1 subroutine read_dist_constr
2 implicit real*8 (a-h,o-z)
4 include 'DIMENSIONS.FREE'
5 include 'COMMON.CONTROL'
7 include 'COMMON.IOUNITS'
8 include 'COMMON.SBRIDGE'
9 integer ifrag_(2,100),ipair_(2,100)
10 double precision wfrag_(100),wpair_(100)
11 character*500 controlcard
12 logical normalize,next
14 double precision xlink(4,0:4) /
16 & 0.0d0,0.0d0,0.0d0,0.0d0, ! default, no xlink potential
17 & 0.00305218d0,9.46638d0,4.68901d0,4.74347d0, ! ZL
18 & 0.00214928d0,12.7517d0,0.00375009d0,6.13477d0, ! ADH
19 & 0.00184547d0,11.2678d0,0.00140292d0,7.00868d0, ! PDH
20 & 0.000161786d0,6.29273d0,4.40993d0,7.13956d0 / ! DSS
21 write (iout,*) "Calling read_dist_constr"
22 c write (iout,*) "nres",nres," nstart_sup",nstart_sup," nsup",nsup
28 call card_concat(controlcard,.true.)
29 next = index(controlcard,"NEXT").gt.0
30 call readi(controlcard,"RESTR_TYPE",restr_type,constr_dist)
31 write (iout,*) "restr_type",restr_type
32 call readi(controlcard,"NFRAG",nfrag_,0)
33 call readi(controlcard,"NFRAG",nfrag_,0)
34 call readi(controlcard,"NPAIR",npair_,0)
35 call readi(controlcard,"NDIST",ndist_,0)
36 call reada(controlcard,'DIST_CUT',dist_cut,5.0d0)
38 & call reada(controlcard,'WBOLTZD',wboltzd,0.591d0)
39 call multreadi(controlcard,"IFRAG",ifrag_(1,1),2*nfrag_,0)
40 call multreadi(controlcard,"IPAIR",ipair_(1,1),2*npair_,0)
41 call multreada(controlcard,"WFRAG",wfrag_(1),nfrag_,0.0d0)
42 call multreada(controlcard,"WPAIR",wpair_(1),npair_,0.0d0)
43 normalize = index(controlcard,"NORMALIZE").gt.0
44 write (iout,*) "WBOLTZD",wboltzd
45 c write (iout,*) "NFRAG",nfrag_," NPAIR",npair_," NDIST",ndist_
46 c write (iout,*) "IFRAG"
48 c write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
50 c write (iout,*) "IPAIR"
52 c write (iout,*) i,ipair_(1,i),ipair_(2,i),wpair_(i)
56 read(inp,'(a)') pdbfile
58 & "Distance restraints will be constructed from structure ",pdbfile
59 open(ipdbin,file=pdbfile,status='old',err=11)
65 if (ifrag_(1,i).lt.nstart_sup) ifrag_(1,i)=nstart_sup
66 if (ifrag_(2,i).gt.nstart_sup+nsup-1)
67 & ifrag_(2,i)=nstart_sup+nsup-1
68 c write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
70 if (wfrag_(i).eq.0.0d0) cycle
71 do j=ifrag_(1,i),ifrag_(2,i)-1
73 c write (iout,*) "j",j," k",k
75 if (restr_type.eq.1) then
81 forcon(nhpb)=wfrag_(i)
82 else if (constr_dist.eq.2) then
83 if (ddjk.le.dist_cut) then
89 forcon(nhpb)=wfrag_(i)
91 else if (restr_type.eq.3) then
97 forcon(nhpb)=wfrag_(i)*dexp(-0.5d0*(ddjk/dist_cut)**2)
99 write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.restr ",
100 & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
105 if (wpair_(i).eq.0.0d0) cycle
113 do j=ifrag_(1,ii),ifrag_(2,ii)
114 do k=ifrag_(1,jj),ifrag_(2,jj)
115 if (restr_type.eq.1) then
121 forcon(nhpb)=wfrag_(i)
122 else if (constr_dist.eq.2) then
123 if (ddjk.le.dist_cut) then
129 forcon(nhpb)=wfrag_(i)
131 else if (restr_type.eq.3) then
137 forcon(nhpb)=wfrag_(i)*dexp(-0.5d0*(ddjk/dist_cut)**2)
139 write (iout,'(a,3i5,f8.2,f10.1)') "+dist.restr ",
140 & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
146 write (iout,*) "Distance restraints as read from input"
148 if (restr_type.eq.11) then
149 read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(nhpb+1),
150 & dhpb1(nhpb+1),ibecarb(i),forcon(nhpb+1),fordepth(nhpb+1)
151 c fordepth(nhpb+1)=fordepth(nhpb+1)/forcon(nhpb+1)
152 if (forcon(nhpb+1).le.0.0d0.or.fordepth(nhpb+1).le.0.0d0)cycle
155 write (iout,'(a,4i5,2f8.2,2f10.5,i5)') "+dist.restr ",
156 & nhpb,ihpb(nhpb),jhpb(nhpb),ibecarb(nhpb),dhpb(nhpb),
157 & dhpb1(nhpb),forcon(nhpb),fordepth(nhpb),irestr_type(nhpb)
158 if (ibecarb(nhpb).gt.0) then
159 ihpb(nhpb)=ihpb(nhpb)+nres
160 jhpb(nhpb)=jhpb(nhpb)+nres
162 else if (constr_dist.eq.10) then
163 c Cross-lonk Markov-like potential
164 call card_concat(controlcard,.true.)
165 call readi(controlcard,"ILINK",ihpb(nhpb+1),0)
166 call readi(controlcard,"JLINK",jhpb(nhpb+1),0)
168 if (index(controlcard,"BETA").gt.0) ibecarb(nhpb+1)=1
169 if (ihpb(nhpb+1).eq.0 .or. jhpb(nhpb+1).eq.0) cycle
170 if (index(controlcard,"ZL").gt.0) then
172 else if (index(controlcard,"ADH").gt.0) then
174 else if (index(controlcard,"PDH").gt.0) then
176 else if (index(controlcard,"DSS").gt.0) then
181 call reada(controlcard,"AXLINK",dhpb(nhpb+1),
182 & xlink(1,link_type))
183 call reada(controlcard,"BXLINK",dhpb1(nhpb+1),
184 & xlink(2,link_type))
185 call reada(controlcard,"CXLINK",fordepth(nhpb+1),
186 & xlink(3,link_type))
187 call reada(controlcard,"SIGMA",forcon(nhpb+1),
188 & xlink(4,link_type))
189 call reada(controlcard,"SCORE",xlscore(nhpb+1),1.0d0)
190 c read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),ibecarb(nhpb+1),
191 c & dhpb(nhpb+1),dhpb1(nhpb+1),forcon(nhpb+1),fordepth(nhpb+1)
192 if (forcon(nhpb+1).le.0.0d0 .or.
193 & (dhpb(nhpb+1).eq.0 .and. dhpb1(nhpb+1).eq.0)) cycle
196 if (ibecarb(nhpb).gt.0) then
197 ihpb(nhpb)=ihpb(nhpb)+nres
198 jhpb(nhpb)=jhpb(nhpb)+nres
200 write (iout,'(a,4i5,2f8.2,3f10.5,i5)') "+dist.restr ",
201 & nhpb,ihpb(nhpb),jhpb(nhpb),ibecarb(nhpb),dhpb(nhpb),
202 & dhpb1(nhpb),forcon(nhpb),fordepth(nhpb),xlscore(nhpb),
206 read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(nhpb+1),
207 & dhpb1(nhpb+1),ibecarb(nhpb+1),forcon(nhpb+1)
208 if (forcon(nhpb+1).gt.0.0d0) then
210 if (dhpb1(nhpb).eq.0.0d0) then
215 if (ibecarb(nhpb).gt.0) then
216 ihpb(nhpb)=ihpb(nhpb)+nres
217 jhpb(nhpb)=jhpb(nhpb)+nres
219 if (dhpb(nhpb).eq.0.0d0)
220 & dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
222 write (iout,'(a,4i5,f8.2,f10.1)') "+dist.restr ",
223 & nhpb,ihpb(nhpb),jhpb(nhpb),ibecarb(i),dhpb(nhpb),forcon(nhpb)
225 C read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),forcon(nhpb+1)
226 C if (forcon(nhpb+1).gt.0.0d0) then
228 C dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
236 if (irestr_type(i).eq.11.and.fordepth(i).gt.fordepthmax)
237 & fordepthmax=fordepth(i)
240 if (irestr_type(i).eq.11) fordepth(i)=fordepth(i)/fordepthmax
243 if (nhpb.gt.nss) then
244 write (iout,'(/a,i5,a/4a5,2a8,3a10,a5)')
245 & "The following",nhpb-nss,
246 & " distance restraints have been imposed:",
247 & " Nr"," res1"," res2"," beta"," d1"," d2"," k"," V",
250 write (iout,'(4i5,2f8.2,3f10.5,i5)')i-nss,ihpb(i),jhpb(i),
251 & ibecarb(i),dhpb(i),dhpb1(i),forcon(i),fordepth(i),xlscore(i),
259 11 write (iout,*)"read_dist_restr: error reading reference structure"