Changeset 3fbbfbb for main.f

Timestamp:

06/16/10 08:25:47 (14 years ago)

Author:

Jan Meinke <j.meinke@…>

Branches:

master

Children:

5fef0d7

Parents:

9f146fa

Message:

Move to doxygen comments and smmp_p.

Doxygen comments in Fortran are !> ... !! ... !<. I'm planning move the API documentation from the
lyx file into the code. This should make it easier to get documentation for all the common block
variables as well.

Use import smmp_p to indicate the parallel version of the Python bindings.

File:

• main.f (modified) (3 diffs)

main.f

@@ -19 +19 @@
       program main
 
+      use timer
       include 'INCL.H'
       include 'INCP.H'
-      double precision eps, temp, e, energy
+      double precision eps, temp, e, energy, enyshe_simple
 
-      integer maxloglevel, logfileunit, iabin, imin, maxit, nequi
-      integer nsweep, nmes, ncalls, nacalls
+      integer iabin, imin, maxit, nequi
+      integer nsweep, nmes, ncalls, nacalls, i
 
       common/updstats/ncalls(5),nacalls(5)
@@ -42 +43 @@
 !     Set the maximum log level. The larger the number the more detailed
 !     the log.
-      MAXLOGLEVEL = 1
+      MAXLOGLEVEL = 100
 !     File unit to use for the log file.
       LOGFILEUNIT = 27
@@ -112 +113 @@
 !      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.
-       E = energy()
-       write (logString, *) E, eyel,eyvw,eyhb,eyvr
-       call outpdb(1, "polyA.pdb")
+      nequi = 100
+      nsweep = 500
+      nmes = 10
+      temp = 300.0
+      lrand = .true.
+      E = energy()
+      write (logString, *) E, eyel,eyvw,eyhb,eyvr
+      call outpdb(1, "polyrQ.pdb")
 !      Canonical Monte Carlo
-       call canon(nequi, nsweep, nmes, temp, lrand)
+      call init_timer()
+      call start_timer(1)
+      call canon(nequi, nsweep, nmes, temp, lrand)
+      call stop_timer(1)
 
+      E = 0
+!      call start_timer(1)
+!      do i =1, nsweep
+!         E = E + enyshe_simple()
+!      end do
+!      call stop_timer(1)
+      call evaluate(1)
+      print *,timingData(1)%average, "s.", E
 !      For simulated annealing uncomment the lines below
 !      tmin = 200.0