Changeset cb47b9c for canon.f

Timestamp:

11/19/09 11:29:16 (14 years ago)

Author:

baerbaer <baerbaer@…>

Branches:

master

Children:

2d5d396

Parents:

ffd2d46

Message:

Explicitly declare variables.

All variables should be declared so that we can remove the implicit statements
from the beginning of the INCL.H file.

git-svn-id: ​svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@25 26dc1dd8-5c4e-0410-9ffe-d298b4865968

File:

• canon.f (modified) (4 diffs)

canon.f

@@ -40 +40 @@
       integer nmes
 !     temp:  Temperature of simulation
-      double precision temp
+      double precision temp, e_min
 !
 !      common/bet/beta
@@ -63 +63 @@
 
       eol = energy()
+      e_min = eol
       write (*,'(a,e12.5,/)')  'energy of start configuration:',eol
 
@@ -79 +80 @@
       do nsw=0,nswp
         call metropolis(eol,acz,can_weight)
+        if (eol.lt.e_min) then
+           write (*,*) "New minimum energy:", eol, "t=", nsw
+           write (*,*) eyel,eyhb,eyvr,eysl
+           e_min = eol
+           call outpdb(0, "minen.pdb")
+        endif
 !
         if(mod(nsw,nmes).eq.0) then
@@ -96 +103 @@
         end do
 ! Write down information on actual conformation
-         write(13,'(i5,2f12.3,5i7)')  nsw,  eol, rgy,
-     &                              nhel,mhel,nbet,mbet,mhb
+         write(13,'(i7,2f15.3,5i7,4f15.3)')  nsw,  eol, rgy,
+     &                              nhel,mhel,nbet,mbet,mhb,
+     &                              eyel,eyhb,eyvr,eysl
         end if
 !