Changeset bd2278d for EXAMPLES/parallel_tempering_s.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:

• EXAMPLES/parallel_tempering_s.f (modified) (7 diffs)

EXAMPLES/parallel_tempering_s.f

@@ -20 +20 @@
       integer switch
 
-c =================================================== Energy setup
+! =================================================== Energy setup
 
-c            Directory for SMMP libraries
-c     Change the following directory path to where you want to put SMMP
-c     libraries of residues. 
+!            Directory for SMMP libraries
+!     Change the following directory path to where you want to put SMMP
+!     libraries of residues. 
       libdir='../SMMP/'
 
-c      The switch in the following line is now not used.
+!      The switch in the following line is now not used.
       flex=.false.        ! .true. for Flex  / .false. for ECEPP
 
-c     Choose energy type with the following switch instead ...
+!     Choose energy type with the following switch instead ...
       ientyp = 0
-c        0  => ECEPP2 or ECEPP3 depending on the value of sh2
-c        1  => FLEX 
-c        2  => Lund force field
-c        3  => ECEPP with Abagyan corrections
-c
+!        0  => ECEPP2 or ECEPP3 depending on the value of sh2
+!        1  => FLEX 
+!        2  => Lund force field
+!        3  => ECEPP with Abagyan corrections
+!
 
       sh2=.false.         ! .true. for ECEPP/2; .false. for ECEPP3
@@ -48 +48 @@
       call init_energy(libdir)
 
-c ================================================= Structure setup
+! ================================================= Structure setup
 
       grpn = 'nh2' ! N-terminal group
@@ -59 +59 @@
       ntlml = 0
       write (*,*) 'Solvent: ', itysol
-c     Initialize random number generator.
+!     Initialize random number generator.
       call sgrnd(31433)
       
@@ -69 +69 @@
 
       call init_molecule(iabin,grpn,grpc,seqfile,varfile)
-c Decide if and when to use BGS, and initialize Lund data structures 
+! Decide if and when to use BGS, and initialize Lund data structures 
       bgsprob=0.75   ! Prob for BGS, given that it is possible
-c upchswitch= 0 => No BGS 1 => BGS with probability bgsprob 
-c 2 => temperature dependent choice 
+! upchswitch= 0 => No BGS 1 => BGS with probability bgsprob 
+! 2 => temperature dependent choice 
       upchswitch=1
       rndord=.true.
@@ -80 +80 @@
       
 
-c ========================================  Add your task down here
+! ========================================  Add your task down here
       num_rep = 5
       nequi = 100
@@ -87 +87 @@
       newsta = .true.
       switch = 1
-c     parallel tempering on a single CPU
+!     parallel tempering on a single CPU
       eol = energy()
       write (*,*) "Energy before randomization:", eol
@@ -94 +94 @@
       write (*,*) "Final energy:", eol
 
-c ========================================  End of main      
+! ========================================  End of main      
        end