Changeset bd2278d for metropolis.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:

• metropolis.f (modified) (8 diffs)

metropolis.f

@@ -1 @@
-c **************************************************************
-c
-c This file contains the subroutines:  metropolis
-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:  metropolis
+!
+! 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
+!
+! **************************************************************
 
 
       subroutine metropolis(eol1,acz,dummy)
-C
-C SUBROUTINE FOR METROPOLIS UPDATE OF CONFIGURATIONS
-C
-C CALLS: energy,addang,grnd,dummy (function provided as argument)
-C
+!
+! SUBROUTINE FOR METROPOLIS UPDATE OF CONFIGURATIONS
+!
+! CALLS: energy,addang,grnd,dummy (function provided as argument)
+!
       include 'INCL.H'
       include 'INCP.H'
@@ -25 +25 @@
       integer updtch1, updtch2,bgs
       double precision vrol(mxvr), gbol
-cf2py intent(in, out) eol
-cf2py intent(in, out) acz
+!f2py intent(in, out) eol
+!f2py intent(in, out) acz
       eol = energy()
-c     external rand
+!     external rand
       do nsw=1,nvr
-c Loop over dihedrals
-c
+! Loop over dihedrals
+!
          iupstate=0
          iupt=1
@@ -54 +54 @@
             iupstate=bgs(eol,dummy)
          else
-c           Simple twist of 
-c           Get Proposal configuration
+!           Simple twist of 
+!           Get Proposal configuration
             vrol=vlvr!(jv)  
             dv=axvr(jv)*(grnd()-0.5)
             vlvr(jv)=addang(vrol(jv),dv)
-c
-c           Get dummy of proposal configuration
-c
+!
+!           Get dummy of proposal configuration
+!
             enw = energy()
-c
+!
             delta =  dummy(enw) - dummy(eol)
-c           ___________________________ check acceptance criteria
+!           ___________________________ check acceptance criteria
             if (delta.le.0.0d0) then
                eol=enw  
@@ -90 +90 @@
       end do
 
-c Updates on relative position of different molecules when there are many      
+! Updates on relative position of different molecules when there are many      
       if (ntlml.gt.1) then
          do iml=1, ntlml
@@ -104 +104 @@
                   endif
                endif
-c     
-c              Get dummy of proposal configuration
-c     
+!     
+!              Get dummy of proposal configuration
+!     
                enw = energy()
-c
+!
                delta =  dummy(enw) - dummy(eol)
-c     
-c              ____________________________ check acceptance criteria
-c     
+!     
+!              ____________________________ check acceptance criteria
+!     
                if (delta.le.0.0d0) then
                   eol=enw
@@ -138 +138 @@
                   gbpr(i, iml) = (grnd()-0.5) * pi2
                endif
-c     
-c              Get dummy of proposal configuration
-c     
+!     
+!              Get dummy of proposal configuration
+!     
                enw = energy()
-c     
+!     
                delta =  dummy(enw) - dummy(eol)
-c     
-c              ____________________________ check acceptance criteria
-c     
+!     
+!              ____________________________ check acceptance criteria
+!     
                if (delta.le.0.0d0) then
                   eol=enw
@@ -166 +166 @@
          enddo
       endif
-c     
-c     Re-calculate energy
-c     
+!     
+!     Re-calculate energy
+!     
       enw = energy()
       if(abs(eol-enw).gt.0.000001)  then
@@ -176 +176 @@
          endif
       endif
-c     
+!     
       eol1 = eol
       return
-c     
+!     
       end