Changeset 32289cd for pdbread.f

Timestamp:

11/19/09 11:29:41 (14 years ago)

Author:

baerbaer <baerbaer@…>

Branches:

master

Children:

38d77eb

Parents:

6650a56

Message:

Explicitly declare variables.

git-svn-id: ​svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@33 26dc1dd8-5c4e-0410-9ffe-d298b4865968

File:

• pdbread.f (modified) (18 diffs)

pdbread.f

@@ -4 +4 @@
 !
 ! Copyright 2003-2005  Frank Eisenmenger, U.H.E. Hansmann,
-!                      Shura Hayryan, Chin-Ku 
+!                      Shura Hayryan, Chin-Ku
 ! Copyright 2007       Frank Eisenmenger, U.H.E. Hansmann,
 !                      Jan H. Meinke, Sandipan Mohanty
@@ -21 +21 @@
 ! ......................................................
 
-      implicit real*8 (a-h,o-z)
-      implicit integer*4 (i-n)
-
       include 'INCP.H'
+      
+      double precision cor
+
+      integer ier, l, iendst, lunpdb, io, iopfil, iat, i
 
 ! -------------------------- input
@@ -47 +48 @@
         lunpdb = 99
       else
-        write (*,'(a)') 
+        write (*,'(a)')
      &    ' pdbread> empty file name to read pdb-structure'
 
@@ -56 +57 @@
 
       if (io.le.0) then
-        write (*,'(a,/,a)') 
+        write (*,'(a,/,a)')
      &  ' pdbread> ERROR opening file to read pdb-structure: ',
      &  pdbfil(1:iendst(pdbfil))
@@ -69 +70 @@
 
       if ( line(17:17).ne.' ' )  then
-        write (*,'(a,/,a,/,a,/,2a)') 
+        write (*,'(a,/,a,/,a,/,2a)')
      &  ' pdbread> found alternate atom location: ',
      &  '                !',
@@ -85 +86 @@
 
       if ((natp+1).gt.MXATP) then
-        write (*,'(a,i5,a,/,a)') 
+        write (*,'(a,i5,a,/,a)')
      &  ' pdbread>  >MXATP (',MXATP,') ATOM lines in PDB file ',
      &  pdbfil(1:iendst(pdbfil))
@@ -96 +97 @@
 
         if ((nchp+1).gt.MXCHP) then
-          write (*,'(a,i3,a,/,a)') 
+          write (*,'(a,i3,a,/,a)')
      &    ' pdbread>  >MXCHP (',MXCHP,') chains in PDB file ',
      &    pdbfil(1:iendst(pdbfil))
@@ -105 +106 @@
 
         if ((nrsp+1).gt.MXRSP) then
-          write (*,'(a,i3,a,/,a)') 
+          write (*,'(a,i3,a,/,a)')
      &    ' pdbread>  >MXRSP (',MXRSP,') residues in PDB file ',
      &    pdbfil(1:iendst(pdbfil))
@@ -140 +141 @@
 
         if ((nrsp+1).gt.MXRSP) then
-          write (*,'(a,i3,a,/,a)') 
+          write (*,'(a,i3,a,/,a)')
      &    ' pdbread>  >MXRSP (',MXRSP,') residues in PDB file ',
      &    pdbfil(1:iendst(pdbfil))
@@ -171 +172 @@
       goto 1
 
-    2 write (*,'(a,/,a,/,2a)') 
+    2 write (*,'(a,/,a,/,2a)')
      &  ' pdbread> ERROR reading ATOM line ',
      &  line(:l),
@@ -194 +195 @@
       else
 
-        write (*,'(a,/,a)') 
+        write (*,'(a,/,a)')
      &  ' pdbread> NO atom coordinates selected from file ',
      &  pdbfil(1:iendst(pdbfil))
@@ -226 +227 @@
       include 'INCL.H'
       include 'INCP.H'
+
+      double precision dihedr, rm, av1, av2, rmsd, h, x, y, z
+
+      integer nml, nrs, nc, irb, ire, irs, i, ii, it, i1, i2, i3, i4, j1
+      integer j2, j3, j4, inew, j, ix
 
       character res*3
@@ -451 +457 @@
       include 'INCP.H'
 
+      integer irs, nml, i1, i2, iat, ix, i
+
       character*4 atm
 
@@ -476 +484 @@
               endif
             enddo
-               
+
 !            write(*,'(8a)') ' pdbvars> ',atm,' not found in '
 !     #       ,chnp(nc),' ',rsidp(irs),' ',rsnmp(irs)
@@ -484 +492 @@
     1     ixatp(iat)=ix
 
-        enddo   ! SMMP atoms of 'irs' 
+        enddo   ! SMMP atoms of 'irs'
       enddo   ! residues
 
@@ -494 +502 @@
       include 'INCL.H'
 
+      double precision tol, h1, h2, h3, x1, x2, x3, d, z1, z2, z3, y1
+      double precision y2, y3, yp1, yp2
+
+      integer i1, nml, i2, i3, i
+
       parameter (TOL = 1.d-12)
 
@@ -499 +512 @@
 ! -> determine global parameters: shifts dX,dY,dZ
 ! & angles alpha,beta,gamma [rad], put into 'gbpr'
-! 
+!
 ! CALLS: none
 !
@@ -547 +560 @@
       y2=z3*x1-z1*x3
       y3=z1*x2-z2*x1
-      
+
       if ( ( 1.d0 - abs(y3) ) .gt. TOL )  then       ! ============ |beta| < PI/2