Changeset 32289cd for enysol_p.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:

• enysol_p.f (modified) (16 diffs)

enysol_p.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
@@ -10 +10 @@
 ! **************************************************************
 
-      
+
       real*8 function enysol(nmol)
 
@@ -19 +19 @@
 !
 !     Double Cubic Lattice algorithm for calculating the
-!     solvation energy of proteins using 
+!     solvation energy of proteins using
 !     solvent accessible area method.
 !
@@ -26 +26 @@
 !
 ! -------------------------------------------------------------
-! TODO: Check the solvent energy for multiple molecules     
+! TODO: Check the solvent energy for multiple molecules
+      double precision startwtime, avr_x, avr_y, avr_z, xmin, ymin, zmin
+      double precision xmax, ymax, zmax, rmax, diamax, sizex, sizey
+      double precision sizez, shiftx, shifty, shiftz, boxpp, trad, dx
+      double precision dy, dz, dd, akrad, dr, xyz, radb, radb2, sdd, sdr
+      double precision area, volume, eyslsum, endwtime
+
+      integer nmol, nrslow, nrshi, nlow, nup, i, numat, inbox, j, ndx
+      integer ndy, ndz, nqxy, ncbox, mx, my, mz, nboxj, numbox, jj
+      integer indsort, iboxmin, iboxmax, ibox, iz, iy, ix, lbn, nsx, nsy
+      integer nsz, nex, ney, nez, jcnt, jz, jy, jx, jbox, ii, look, ia
+      integer jbi, nnei, ib, jtk, il, lst, ilk, ik, icount, jres, nursat
+      integer ierror, nhx, mhx, nbt, mbt
+
       dimension numbox(mxat),inbox(mxbox+1),indsort(mxat),look(mxat)
       dimension xyz(mxinbox,3),radb(mxinbox),radb2(mxinbox)
@@ -33 +46 @@
 
 !       common/ressurf/surfres(mxrs)
-      real*8 tsurfres(mxrs) 
+      real*8 tsurfres(mxrs)
       startwtime = MPI_Wtime()
       root = 0
@@ -50 +63 @@
       do i=nrslow,nrshi
        surfres(i) = 0.0d0
-      end do 
+      end do
 
       numat= nup - nlow + 1
@@ -57 +70 @@
          inbox(i)=0
       end do
-     
+
       asa=0.0d0
       vdvol=0.0d0
@@ -124 +137 @@
        stop
       end if
-        
+
 ! Let us shift the borders to home all boxes
 
@@ -164 +177 @@
         inbox(i+1)=inbox(i+1)+inbox(i)
       end do
-         
-        
+
+
 !   Sorting the atoms by the their box numbers
 
@@ -173 +186 @@
          indsort(jj)=i
          inbox(j)=jj-1
-      end do   
-         
+      end do
+
 !    Getting started
 !    We have to loop over ncbox boxes and have no processors available
@@ -202 +215 @@
              ney=min(iy+1,ndy-1)
              nez=min(iz+1,ndz-1)
-                     
+
 !  Atoms in the boxes around
 
@@ -218 +231 @@
                end do
               end do
-             end do     
-                             
+             end do
+
              do  ia=inbox(ibox)+1,inbox(ibox+1)
                jbi=indsort(ia)
@@ -271 +284 @@
                      end do
  99                  continue
-    
+
                      if(ik.gt.nnei)then
                        surfc(il)=.true.
@@ -313 +326 @@
                  surfres(jres) = surfres(jres) + area
                end if
-             end do 
+             end do
            end if
 !           end do
 !          end do
        end do
-      call MPI_ALLREDUCE(eysl, eyslsum, 1, MPI_DOUBLE_PRECISION, 
+      call MPI_ALLREDUCE(eysl, eyslsum, 1, MPI_DOUBLE_PRECISION,
      &      MPI_SUM,my_mpi_comm, ierror)
 !       write(*,*) 'enysol>', myrank, eysl, eyslsum
       tsurfres = surfres
-      call MPI_ALLREDUCE(tsurfres, surfres, mxrs, MPI_DOUBLE_PRECISION, 
+      call MPI_ALLREDUCE(tsurfres, surfres, mxrs, MPI_DOUBLE_PRECISION,
      &      MPI_SUM,my_mpi_comm, ierror)
       eysl = eyslsum
-      
+
       endwtime = MPI_Wtime()
       if (myrank.le.-1) then
@@ -349 +362 @@
       subroutine tessel
       include 'INCL.H'
+      integer i
+
       character lin*80
 
-!    Skipping comment lines, which begin with '!'  
+!    Skipping comment lines, which begin with '!'
 
       read(20,'(a)') lin
@@ -363 +378 @@
 !        write(*,'(a,i5)') 'the number of points---->',npnt
 
-!    Read the surface points   
+!    Read the surface points
 
       do i=1,npnt
          read(20,'(3f20.10)') spoint(i,1),spoint(i,2),spoint(i,3)
-         
+
 !        write(31,'(3f20.10)') spoint(i,1),spoint(i,2),spoint(i,3)
       end do
- 
+
       return
- 
+
       end