gfortran patch for xdrf2ang.f
[unres.git] / source / xdrfpdb / src / xdrf2ang.f
1       implicit real*8 (a-h,o-z)
2       include 'DIMENSIONS'
3       include 'COMMON.CHAIN'
4       include 'COMMON.INTERACT'
5       include 'COMMON.SBRIDGE'
6       include 'COMMON.NAMES'
7       include 'COMMON.GEO'
8       real*4 coord(3,2*maxres)
9       real*4 prec,time,potE,uconst,t_bath,qfrag(100)
10       real*8 etot
11       character*80 arg,seqfile,angfile
12       character*3 sequenc(maxres)
13       character*50 tytul
14       character*8 onethree,cfreq
15       character*8 ucase
16       external ucase
17       logical oneletter
18       integer rescode
19       external rescode
20       
21       pi = 4.0d0*datan(1.0d0)
22       deg2rad=pi/180.0d0
23       rad2deg=1.0d0/deg2rad
24
25       ifreq=1
26       is=1
27       ie=1000000000
28       if (iargc().lt.3) then
29         print '(2a)',
30      &    "Usage: xdrf2ang one/three seqfile cxfile [freq]",
31      &    " [start] [end] [angfile]"
32         stop
33       endif
34       call getarg(1,onethree)
35       onethree = ucase(onethree)
36       if (onethree.eq.'ONE') then
37         oneletter = .true.
38       else if (onethree.eq.'THREE') then
39         oneletter = .false.
40       else
41         print *,"ONE or THREE must be specified"
42       endif
43       call getarg(2,seqfile)
44       open (1,file=seqfile,status='old')
45       if (oneletter) then
46         read(1,'(80a1)',end=10,err=10) (sequenc(i)(1:1),i=1,maxres)
47    10   continue
48         nres=i
49         i=0
50         do while (.not.iblnk(sequenc(i+1)(1:1)))
51           i=i+1
52         enddo 
53         nres=i
54         do i=1,nres
55           itype(i)=rescode(i,sequenc(i),1)
56         enddo
57       else
58         read(1,'(20(a3,1x))',end=11,err=11) (sequenc(i),i=1,maxres)
59    11   continue
60         nres=i
61         i=0
62         do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0) )
63           i=i+1
64         enddo 
65         nres=i
66         do i=1,nres
67           itype(i)=rescode(i,sequenc(i),0)
68         enddo
69       endif
70       call getarg(3,arg)
71       iext = index(arg,'.cx') - 1
72       if (iext.lt.0) then
73         print *,"Error - not a cx file"
74         stop
75       endif
76       if (iargc().gt.3) then
77         call getarg(4,cfreq)
78         read (cfreq,*) ifreq
79       endif
80       if (iargc().gt.4) then
81         call getarg(5,cfreq)
82         read (cfreq,*) is
83       endif
84       if (iargc().gt.5) then
85         call getarg(6,cfreq)
86         read (cfreq,*) ie
87       endif
88       if (iargc().gt.6) then
89         call getarg(7,angfile)
90       else
91         angfile=arg(:iext)//'.ang'
92       endif
93       open(9,file=angfile)
94       nnt = 1
95       if (itype(1).eq.21) nnt = 2
96       nct=nres
97       if (itype(nres).eq.21) nct = nres-1
98       print *,"nnt",nnt," nct",nct
99       print *,"file",arg
100       call xdrfopen(ixdrf,arg, "r", iret)
101       if (iret.eq.0) stop
102       print *,"iret",iret
103       print *,"is",is," ie",ie
104       kk = 0
105       do while(is.eq.0 .or. kk.lt.ie) 
106 c       call xdrfint(ixdrf, ic, iret)
107 c       print *,ic
108        call xdrffloat(ixdrf, time, iret)
109        print *,"time",time," iret",iret
110        if(iret.eq.0) exit
111        kk = kk + 1
112        call xdrffloat(ixdrf, potE, iret)
113        call xdrffloat(ixdrf, uconst, iret)
114        call xdrffloat(ixdrf, uconst_back, iret)
115 c       print *,"potE",potE," uconst",uconst," uconst_back",uconst_back
116        call xdrffloat(ixdrf, t_bath, iret)
117 c       print *,"t_bath",t_bath
118        call xdrfint(ixdrf, nss, iret) 
119 c       print *,"nss",nss
120        do j=1,nss
121         call xdrfint(ixdrf, ihpb(j), iret)
122         call xdrfint(ixdrf, jhpb(j), iret)
123        enddo
124        call xdrfint(ixdrf, nfrag, iret)
125 c       print *,"nfrag",nfrag
126        do i=1,nfrag
127         call xdrffloat(ixdrf, qfrag(i), iret)
128        enddo
129        prec=10000.0
130
131        isize=0
132        call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
133
134
135 c       write (*,'(i4,$)') nss,(ihpb(j),jhpb(j),j=1,nss)
136 c       write (*,'(i4,20f7.4)') nfrag,(qfrag(i),i=1,nfrag)
137 c       write (*,'(8f10.5)') ((coord(k,j),k=1,3),j=1,isize)
138        if (mod(kk,ifreq).eq.0) then
139          if (isize .ne. nres+nct-nnt+1) then
140            print *,"Error: inconsistent sizes",isize,nres+nct-nnt+1
141          endif
142          write (9,'(i10,e15.8,2e15.5,f12.5)') kk,time,potE,uconst,t_bath
143          do i=1,nres
144            do j=1,3
145              c(j,i)=coord(j,i)
146            enddo
147          enddo
148          ii = 0
149          do i=nnt,nct
150            ii = ii + 1 
151            do j=1,3
152              c(j,i+nres)=coord(j,ii+nres)
153            enddo
154          enddo
155          etot=potE
156          do i=2,nres-2
157            write (9,'(a3,1x,2f10.3)')
158      &       restyp(itype(i)),alpha(i-1,i,i+1)*rad2deg,
159      &       beta(i-1,i,i+1,i+2)*rad2deg
160          enddo
161          write (9,'(a3,1x,f10.3)')
162      &       restyp(itype(nres-1)),alpha(nres-2,nres-1,nres)*rad2deg
163        endif
164       enddo
165      
166       end