Changeset bd2278d for enysol_p.f

Timestamp:

09/05/08 11:49:42 (16 years ago)

Author:

baerbaer <baerbaer@…>

Branches:

master

Children:

fafe4d6

Parents:

2ebb8b6

Message:

Reformatting comments and continuation marks.

Fortran 90 and higher use ! to mark comments no matter where they are in the
code. The only valid continuation marker is &.
I also added the SMMP.kdevelop.filelist to the repository to make it easier
to use kdevelop.

git-svn-id: ​svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@12 26dc1dd8-5c4e-0410-9ffe-d298b4865968

File:

• enysol_p.f (modified) (19 diffs)

enysol_p.f

@@ -1 @@
-c **************************************************************
-c
-c This file contains the subroutines: enysol,tessel
-c
-c Copyright 2003-2005  Frank Eisenmenger, U.H.E. Hansmann,
-c                      Shura Hayryan, Chin-Ku 
-c Copyright 2007       Frank Eisenmenger, U.H.E. Hansmann,
-c                      Jan H. Meinke, Sandipan Mohanty
-c
-c **************************************************************
+! **************************************************************
+!
+! This file contains the subroutines: enysol,tessel
+!
+! Copyright 2003-2005  Frank Eisenmenger, U.H.E. Hansmann,
+!                      Shura Hayryan, Chin-Ku 
+! Copyright 2007       Frank Eisenmenger, U.H.E. Hansmann,
+!                      Jan H. Meinke, Sandipan Mohanty
+!
+! **************************************************************
 
       
@@ -16 +16 @@
       include 'mpif.h'
 
-c --------------------------------------------------------------
-c
-c     Double Cubic Lattice algorithm for calculating the
-c     solvation energy of proteins using 
-c     solvent accessible area method.
-c
-c     if nmol == 0 do solvation energy over all residues.
-c CALLS: nursat
-c
-c -------------------------------------------------------------
-c TODO: Check the solvent energy for multiple molecules     
+! --------------------------------------------------------------
+!
+!     Double Cubic Lattice algorithm for calculating the
+!     solvation energy of proteins using 
+!     solvent accessible area method.
+!
+!     if nmol == 0 do solvation energy over all residues.
+! CALLS: nursat
+!
+! -------------------------------------------------------------
+! TODO: Check the solvent energy for multiple molecules     
       dimension numbox(mxat),inbox(mxbox+1),indsort(mxat),look(mxat)
       dimension xyz(mxinbox,3),radb(mxinbox),radb2(mxinbox)
@@ -101 +101 @@
       diamax=2.d0*rmax
 
-c  The sizes of the big box
+!  The sizes of the big box
 
       sizex=xmax-xmin
@@ -107 +107 @@
       sizez=zmax-zmin
 
-c  How many maximal diameters in each size ?
+!  How many maximal diameters in each size ?
 
       ndx=sizex/diamax + 1
@@ -113 +113 @@
       ndz=sizez/diamax + 1
 
-c We may need the number of quadratic boxes in (X,Y) plane
+! We may need the number of quadratic boxes in (X,Y) plane
 
       nqxy=ndx*ndy
 
-c   The number of cubic boxes of the size "diamax"
+!   The number of cubic boxes of the size "diamax"
 
       ncbox=nqxy*ndz
@@ -125 +125 @@
       end if
         
-c Let us shift the borders to home all boxes
+! Let us shift the borders to home all boxes
 
       shiftx=(dble(ndx)*diamax-sizex)/2.d0
@@ -137 +137 @@
       zmax=zmax+shiftz
 
-c Finding the box of each atom
+! Finding the box of each atom
 
       do j=nlow,nup
@@ -159 +159 @@
       end do
 
-c  Summation over the boxes
+!  Summation over the boxes
 
       do i=1,ncbox
@@ -166 +166 @@
          
         
-c   Sorting the atoms by the their box numbers
+!   Sorting the atoms by the their box numbers
 
       do i=nlow,nup
@@ -175 +175 @@
       end do   
          
-c    Getting started
-c    We have to loop over ncbox boxes and have no processors available
+!    Getting started
+!    We have to loop over ncbox boxes and have no processors available
       boxpp = 1.0 * ncbox / no
       iboxmin = boxpp * myrank
@@ -191 +191 @@
 !     ibox=ix+iy*ndx+iz*nqxy + 1
 
-c  Does this box contain atoms ?
+!  Does this box contain atoms ?
 
            lbn=inbox(ibox+1)-inbox(ibox)
@@ -203 +203 @@
              nez=min(iz+1,ndz-1)
                      
-c  Atoms in the boxes around
+!  Atoms in the boxes around
 
              jcnt=1
@@ -235 +235 @@
                      dr=1.0d0+akrad
                      dr=dr*dr
-cc if contact
+!c if contact
                      if(dd.le.dr) then
                        nnei=nnei+1
@@ -246 +246 @@
                    end if
                  end do
-cc
+!c
                   do il=1,npnt
                      surfc(il)=.false.
                   end do
 
-c  Check overlap
+!  Check overlap
 
                   lst=1
@@ -293 +293 @@
                  area   = sdr*dble(icount)
                  volume = sdr/3.0d0*(trad*dble(icount)
-     #                               +(xat(jbi)-avr_x)*dx
-     #                               +(yat(jbi)-avr_y)*dy
-     #                               +(zat(jbi)-avr_z)*dz)
+     &                               +(xat(jbi)-avr_x)*dx
+     &                               +(yat(jbi)-avr_y)*dy
+     &                               +(zat(jbi)-avr_z)*dz)
 
                  asa=asa+area
                  vdvol=vdvol+volume
                  eysl=eysl+area*sigma(jbi)
-c Separate hydrophilic (h) and hyrdophobic (p) contributions to eysl
+! Separate hydrophilic (h) and hyrdophobic (p) contributions to eysl
                  if (sigma(jbi).lt.0) then
                     eyslp = eyslp + area * sigma(jbi)
@@ -309 +309 @@
                     asah = asah + area
                  endif
-c Measure how much a residue is solvent accessible:
+! Measure how much a residue is solvent accessible:
                  jres = nursat(jbi)
                  surfres(jres) = surfres(jres) + area
@@ -332 +332 @@
      &               endwtime - startwtime, "s"
       endif
-c
+!
        if (isolscl) then
           nhx=0
@@ -346 +346 @@
        return
        end
-c *********************
+! *********************
       subroutine tessel
       include 'INCL.H'
       character lin*80
 
-c    Skipping comment lines, which begin with '!'  
+!    Skipping comment lines, which begin with '!'  
 
       read(20,'(a)') lin
@@ -358 +358 @@
       end do
 
-c   The first non-comment line is the number of the surface points
+!   The first non-comment line is the number of the surface points
 
       read(lin(1:5),'(i5)') npnt
-c        write(*,'(a,i5)') 'the number of points---->',npnt
-
-c    Read the surface points   
+!        write(*,'(a,i5)') 'the number of points---->',npnt
+
+!    Read the surface points   
 
       do i=1,npnt
          read(20,'(3f20.10)') spoint(i,1),spoint(i,2),spoint(i,3)
          
-c        write(31,'(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