Changeset bd2278d for main.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:

• main.f (modified) (8 diffs)

main.f

@@ -1 @@
-c **************************************************************
-c This file contains the:  main (SINGLE PROCESSOR JOBS ONLY,
-C                                FOR PARALLEL JOBS USE pmain)
-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 CALLS: init_energy,init_molecule
-C CALLS TASK SUBROUTINE: anneal,canon,elp,minim,mulcan_par,
-c                        mulcan_sim,partem_s, or regul
-C CAN ALSO CALL MEASUREMENT ROUTINES: cnteny,contacts,helix,hbond,
-C                                    outpdb,outvar,rgyr,
-C                                    rmsinit and rsmdfun,zimmer
-c $Id: main.f 334 2007-08-07 09:23:59Z meinke $
-c **************************************************************
+! **************************************************************
+! This file contains the:  main (SINGLE PROCESSOR JOBS ONLY,
+!                                FOR PARALLEL JOBS USE pmain)
+!
+! 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
+!
+! CALLS: init_energy,init_molecule
+! CALLS TASK SUBROUTINE: anneal,canon,elp,minim,mulcan_par,
+!                        mulcan_sim,partem_s, or regul
+! CAN ALSO CALL MEASUREMENT ROUTINES: cnteny,contacts,helix,hbond,
+!                                    outpdb,outvar,rgyr,
+!                                    rmsinit and rsmdfun,zimmer
+! $Id: main.f 334 2007-08-07 09:23:59Z meinke $
+! **************************************************************
       
       program main
@@ -26 +26 @@
       logical lrand,bgsposs
 
-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
@@ -54 +54 @@
       call init_energy(libdir)
 
-c ================================================= Structure setup
+! ================================================= Structure setup
 
       grpn = 'nh2' ! N-terminal group
@@ -67 +67 @@
       ntlml = 0
       write (*,*) 'Solvent: ', itysol
-c     Initialize random number generator.
+!     Initialize random number generator.
       call sgrnd(31433)
       
@@ -78 +78 @@
       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.
@@ -89 +89 @@
       
 
-c ========================================  Add your task down here
+! ========================================  Add your task down here
 
       imin = 1 ! Quasi-Newton
@@ -95 +95 @@
       eps = 1.0d-7 ! requested precision
       call minim(imin, maxit, eps)
-c     To do a canonical Monte Carlo simulation uncomment the lines below
+!     To do a canonical Monte Carlo simulation uncomment the lines below
 !       nequi = 100
 !       nsweep = 50000
@@ -101 +101 @@
 !       temp = 300.0
 !       lrand = .true.
-c      Canonical Monte Carlo
+!      Canonical Monte Carlo
 !       call canon(nequi, nsweep, nmes, temp, lrand)
 
-c      For simulated annealing uncomment the lines below
+!      For simulated annealing uncomment the lines below
 !      tmin = 200.0
 !      tmax = 500.0
 !      call anneal(nequi, nsweep, nmes, tmax, tmin, lrand);
-c ========================================  End of main      
+! ========================================  End of main      
        end