Changeset 32289cd for energy.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:

• energy.f (modified) (11 diffs)

energy.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
@@ -22 +22 @@
 
       include 'INCL.H'
+      double precision esm, teysl, enyshe, enyflx, enylun, enyreg
+      double precision enysol, esolan, exvlun, eyabgn, eninteract
+
+      integer i
+
       double precision teysm, teyel, teyvw, teyhb, teyvr
-!      print *,'energy function with ientyp  = ',ientyp   
+!      print *,'energy function with ientyp  = ',ientyp
       esm = 0.d0
       teysm = 0.d0
@@ -32 +37 @@
       teysl = 0.d0
 
-      do i = 1,ntlml  
+      do i = 1,ntlml
          eysm=0
          eyel=0
@@ -44 +49 @@
         if (ientyp.eq.0.or.ientyp.eq.3) then
           esm=esm+enyshe(i)
-        else if (ientyp.eq.1) then 
+        else if (ientyp.eq.1) then
           esm=esm+enyflx(i)
         else if (ientyp.eq.2) then
@@ -57 +62 @@
 !     The Lund term stores the hydrophobicity energy in eysl
            teysl = teysl + eysl
-        else 
+        else
 !     .. and the excluded volume term in eyvw, which is calculated once.
            teyvw = teyvw + eyvw
         endif
 
-        if (ireg.eq.1)  eyrg=enyreg(i)        
+        if (ireg.eq.1)  eyrg=enyreg(i)
 
       enddo
 
-      if (ientyp.ne.2) then 
-!     Don't touch eysl if using Lund potential, as enylun stores 
+      if (ientyp.ne.2) then
+!     Don't touch eysl if using Lund potential, as enylun stores
 !     its hydrophobicity term there.
          if (itysol.gt.0) then
@@ -79 +84 @@
             eysl=0.d0
          endif
-      else 
+      else
 !     Add excluded volume term and save it in eyvw
          esm=esm+exvlun(0)
@@ -85 +90 @@
       endif
 
-! The Abagyan entropic corrections depend on the area exposed to the 
+! The Abagyan entropic corrections depend on the area exposed to the
 ! solvent for each residue. So, this term has to be evaluated after the
 ! solvent term.
       eyab=0.0
       if (ientyp.eq.3) then
-         do i = 1,ntlml  
+         do i = 1,ntlml
             eyab=eyab+eyabgn(i)
          enddo
@@ -103 +108 @@
       eyvr = teyvr
       eysl = teysl
-      
+
       if (ientyp.ne.2) then
 !     This is temporary. eninteract() does not yet know how to calculate
@@ -116 +121 @@
 !c Calculates the internal energy for a single molecule.
 !  All the partial energies are thus set to their values for molecule
-!  nml. 
+!  nml.
 !
 !  @param nml the ID of the molecule
@@ -125 +130 @@
 
 !f2py intent(in) nml
-      
+
       include 'INCL.H'
+      double precision esm, enyshe, enyflx, enylun, enyreg, enysol
+      double precision esolan, exvlun, eyabgn
+
+      integer nml, i
+
       esm = 0.d0
 
-      call setvar(nml,vlvr)  
+      call setvar(nml,vlvr)
 
       if (ientyp.eq.0.or.ientyp.eq.3) then
@@ -149 +159 @@
             eysl=0.d0
          endif
-      else 
+      else
          esm=esm+exvlun(nml)
       endif
-! The Abagyan entropic corrections depend on the area exposed to the 
+! The Abagyan entropic corrections depend on the area exposed to the
 ! solvent for each residue. So, this term has to be evaluated after the
 ! solvent term.