Changeset 078aff3 for energy.f

Timestamp:

06/22/08 14:33:26 (16 years ago)

Author:

baerbaer <baerbaer@…>

Branches:

master

Children:

b477fe8

Parents:

621e10f

Message:

Uncomment lines related to analytic solvent calculation.

git-svn-id: ​svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@8 26dc1dd8-5c4e-0410-9ffe-d298b4865968

File:

• energy.f (modified) (8 diffs)

energy.f

@@ -1 @@
-c **************************************************************
-c
-c This file contains the subroutines: energy, enyinternal
-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 **************************************************************
+! **************************************************************
+!
+! This file contains the subroutines: energy, enyinternal
+!
+! 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
+!
+! **************************************************************
 
       real*8 function energy()
-c ------------------------------------------
-c PURPOSE: calculate the *total* energy of the system
-c
-c ientyp = 0 for ECEPP3, 1 for FLEX, 2 for Lund
-c          3 for ECEPP3 with Abagyan corrections
-c
-c CALLS:  enyflx,enyreg,enyshe,enysol,esolan,setvar, eninteract
-c
-c -------------------------------------------------
+! ------------------------------------------
+! PURPOSE: calculate the *total* energy of the system
+!
+! ientyp = 0 for ECEPP3, 1 for FLEX, 2 for Lund
+!          3 for ECEPP3 with Abagyan corrections
+!
+! CALLS:  enyflx,enyreg,enyshe,enysol,esolan,setvar, eninteract
+!
+! -------------------------------------------------
 
       include 'INCL.H'
       double precision teysm, teyel, teyvw, teyhb, teyvr
-c      print *,'energy function with ientyp  = ',ientyp   
+!      print *,'energy function with ientyp  = ',ientyp   
       esm = 0.d0
       teysm = 0.d0
@@ -55 +55 @@
         teyvr = teyvr + eyvr
         if (ientyp.eq.2) then
-c     The Lund term stores the hydrophobicity energy in eysl
+!     The Lund term stores the hydrophobicity energy in eysl
            teysl = teysl + eysl
         else 
-c     .. and the excluded volume term in eyvw, which is calculated once.
+!     .. and the excluded volume term in eyvw, which is calculated once.
            teyvw = teyvw + eyvw
         endif
@@ -67 +67 @@
 
       if (ientyp.ne.2) then 
-c     Don't touch eysl if using Lund potential, as enylun stores 
-c     its hydrophobicity term there.
+!     Don't touch eysl if using Lund potential, as enylun stores 
+!     its hydrophobicity term there.
          if (itysol.gt.0) then
             esm=esm+enysol(0)
             teysl = teysl+eysl
-!     elseif (itysol.lt.0) then
-!     esm=esm+esolan(0)
+      elseif (itysol.lt.0) then
+      esm=esm+esolan(0)
          else
             eysl=0.d0
          endif
       else 
-c     Add excluded volume term and save it in eyvw
+!     Add excluded volume term and save it in eyvw
          esm=esm+exvlun(0)
          teyvw = teyvw+eyvw
       endif
 
-c The Abagyan entropic corrections depend on the area exposed to the 
-c solvent for each residue. So, this term has to be evaluated after the
-c solvent term.
+! 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
@@ -93 +93 @@
       endif
       esm=esm+eyab
-c Partial energies for the entire system. If you need the partial
-c energies for a single molecule call enyinternal.
+! Partial energies for the entire system. If you need the partial
+! energies for a single molecule call enyinternal.
       eysm = teysm
       eyel = teyel
@@ -103 +103 @@
       
       if (ientyp.ne.2) then
-c     This is temporary. eninteract() does not yet know how to calculate
-c     interactions using the Lund potential.
+!     This is temporary. eninteract() does not yet know how to calculate
+!     interactions using the Lund potential.
          energy = esm + eninteract()
          return
@@ -112 +112 @@
       end
 
-cc Calculates the internal energy for a single molecule.
-c  All the partial energies are thus set to their values for molecule
-c  nml. 
-c
-c  @param nml the ID of the molecule
-c  @return internal energy of a single molecule
-c
-c  @author Jan H. Meinke <j.meinke@fz-juelich.de>
+!c Calculates the internal energy for a single molecule.
+!  All the partial energies are thus set to their values for molecule
+!  nml. 
+!
+!  @param nml the ID of the molecule
+!  @return internal energy of a single molecule
+!
+!  @author Jan H. Meinke <j.meinke@fz-juelich.de>
       real*8 function enyinternal(nml)
 
-cf2py intent(in) nml
+!f2py intent(in) nml
       
       include 'INCL.H'
@@ -142 +142 @@
          if (itysol.gt.0) then
             esm=esm+enysol(nml)
-!     elseif (itysol.lt.0) then
-!     esm=esm+esolan(nml)
+      elseif (itysol.lt.0) then
+      esm=esm+esolan(nml)
          else
             eysl=0.d0
@@ -150 +150 @@
          esm=esm+exvlun(nml)
       endif
-c The Abagyan entropic corrections depend on the area exposed to the 
-c solvent for each residue. So, this term has to be evaluated after the
-c solvent term.
+! 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