Changeset 32289cd for main.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:

• main.f (modified) (9 diffs)

main.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
@@ -16 +16 @@
 ! $Id: main.f 334 2007-08-07 09:23:59Z meinke $
 ! **************************************************************
-      
+
       program main
 
       include 'INCL.H'
       include 'INCP.H'
+      double precision eps, temp, e, energy
+
+      integer maxloglevel, logfileunit, iabin, imin, maxit, nequi
+      integer nsweep, nmes, ncalls, nacalls
+
       common/updstats/ncalls(5),nacalls(5)
       character*80 libdir, seqfile, varfile
@@ -32 +37 @@
 !            Directory for SMMP libraries
 !     Change the following directory path to where you want to put SMMP
-!     libraries of residues. 
+!     libraries of residues.
       libdir='./SMMP/'
-      
+
 !     Set the maximum log level. The larger the number the more detailed
 !     the log.
@@ -48 +53 @@
       ientyp = 0
 !        0  => ECEPP2 or ECEPP3 depending on the value of sh2
-!        1  => FLEX 
+!        1  => FLEX
 !        2  => Lund force field
 !        3  => ECEPP with Abagyan corrections
@@ -70 +75 @@
       iabin = 1  ! =0: read from PDB-file
                  ! =1: ab Initio from sequence (& variables)
-      seqfile='EXAMPLES/enkefa.seq'
-      varfile='EXAMPLES/enkefa.ann'
-!       varfile = ' '
-      
+      seqfile='polyq.seq'
+!      seqfile='polyA.pdb'
+      varfile='polyq.var'
+       varfile = ' '
+
       ntlml = 0
       write (*,*) 'Solvent: ', itysol
 !     Initialize random number generator.
       call sgrnd(31433)
-      
+
       if (itysol.eq.0.and.ientyp.eq.3) then
          print *,'Can not use Abagyan entropic corrections without '
@@ -87 +93 @@
       call init_molecule(iabin,grpn,grpc,seqfile,varfile)
 
-! 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
-! upchswitch= 0 => No BGS 1 => BGS with probability bgsprob 
-! 2 => temperature dependent choice 
+! upchswitch= 0 => No BGS 1 => BGS with probability bgsprob
+! 2 => temperature dependent choice
       upchswitch=1
       rndord=.true.
@@ -96 +102 @@
       if (ientyp.eq.2) call init_lundff
       if (ientyp.eq.3) call init_abgn
-      
+
 
 ! ========================================  Add your task down here
@@ -103 +109 @@
       maxit = 15000 ! maximum number of iterations in minimization
       eps = 1.0d-7 ! requested precision
-      call minim(imin, maxit, eps)
-      call outvar(0, ' ')
+!      call minim(imin, maxit, eps)
+!      call outvar(0, ' ')
 !     To do a canonical Monte Carlo simulation uncomment the lines below
-!       nequi = 100
-!       nsweep = 50000
-!       nmes = 10
-!       temp = 300.0
-!       lrand = .true.
+       nequi = 100
+       nsweep = 50000
+       nmes = 10
+       temp = 300.0
+       lrand = .true.
+       E = energy()
+       write(*,*) E, eyel,eyvw,eyhb,eyvr
+       call outpdb(1, "polyA.pdb")
 !      Canonical Monte Carlo
-!       call canon(nequi, nsweep, nmes, temp, lrand)
+!        call canon(nequi, nsweep, nmes, temp, lrand)
 
 !      For simulated annealing uncomment the lines below
@@ -118 +127 @@
 !      tmax = 500.0
 !      call anneal(nequi, nsweep, nmes, tmax, tmin, lrand);
-! ========================================  End of main      
+! ========================================  End of main
        end