Changeset 32289cd for enysol.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.f (modified) (18 diffs)

enysol.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)
 
@@ -17 +17 @@
 !
 !     Double Cubic Lattice algorithm for calculating the
-!     solvation energy of proteins using 
+!     solvation energy of proteins using
 !     solvent accessible area method.
 !
@@ -24 +24 @@
 !
 ! -------------------------------------------------------------
-! TODO: Check the solvent energy for multiple molecules     
+! TODO: Check the solvent energy for multiple molecules
 !     arguments
       integer nmol
-      
+
 !     functions
       integer nursat
@@ -41 +41 @@
       double precision sizes, trad, zmin, xmax, xmin, ymax, zmax
       double precision sdr, sdd, volume
-      
+
       dimension numbox(mxat),inbox(mxbox+1),indsort(mxat),look(mxat)
       dimension xyz(mxinbox,3),radb(mxinbox),radb2(mxinbox)
@@ -47 +47 @@
 
 !      common/ressurf/surfres(mxrs)
-      
+
       eyslh = 0.0
       eyslp = 0.0
@@ -61 +61 @@
       do i=nrslow,nrshi
        surfres(i) = 0.0d0
-      end do 
+      end do
 
       numat= nup - nlow + 1
@@ -68 +68 @@
          inbox(i)=0
       end do
-     
+
       asa=0.0d0
       vdvol=0.0d0
@@ -135 +135 @@
        stop
       end if
-        
+
 ! Let us shift the borders to home all boxes
 
@@ -175 +175 @@
         inbox(i+1)=inbox(i+1)+inbox(i)
       end do
-         
-        
+
+
 !   Sorting the atoms by the their box numbers
 
@@ -184 +184 @@
          indsort(jj)=i
          inbox(j)=jj-1
-      end do   
-         
+      end do
+
 ! Getting started
 
@@ -205 +205 @@
              ney=min(iy+1,ndy-1)
              nez=min(iz+1,ndz-1)
-                     
+
 !  Atoms in the boxes around
 
@@ -221 +221 @@
                end do
               end do
-             end do     
-                             
+             end do
+
              do  ia=inbox(ibox)+1,inbox(ibox+1)
                jbi=indsort(ia)
@@ -274 +274 @@
                      end do
  99                  continue
-    
+
                      if(ik.gt.nnei)then
                        surfc(il)=.true.
@@ -316 +316 @@
                  surfres(jres) = surfres(jres) + area
                end if
-             end do 
+             end do
            end if
           end do
@@ -341 +341 @@
       character lin*80
       integer i
-!    Skipping comment lines, which begin with '!'  
+!    Skipping comment lines, which begin with '!'
       read(20,'(a)') lin
       do while(lin(1:1).eq.'!')
@@ -352 +352 @@
 !       write(*,'(a,i5)') 'the number of points---->',npnt
 
-!    Read the surface points   
+!    Read the surface points
 
       do i=1,npnt
@@ -358 +358 @@
 !          write(31,'(3f20.10)') spoint(i,1),spoint(i,2),spoint(i,3)
       end do
- 
+
       return
- 
+
       end