Changeset bd2278d for eninteract.f

Timestamp:

09/05/08 11:49:42 (16 years ago)

Author:

baerbaer <baerbaer@…>

Branches:

master

Children:

fafe4d6

Parents:

2ebb8b6

Message:

Reformatting comments and continuation marks.

Fortran 90 and higher use ! to mark comments no matter where they are in the
code. The only valid continuation marker is &.
I also added the SMMP.kdevelop.filelist to the repository to make it easier
to use kdevelop.

git-svn-id: ​svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@12 26dc1dd8-5c4e-0410-9ffe-d298b4865968

File:

• eninteract.f (modified) (5 diffs)

eninteract.f

@@ -1 @@
-c *********************************************************************
-c This file contains eninteract
-c
-c Copyright 2007       Frank Eisenmenger, U.H.E. Hansmann,
-c                      Jan H. Meinke, Sandipan Mohanty
-c
-c
-c Description: Calculates the interaction energy between molecules
-c The function assumes that all molecules are up-to-date. If in doubt
-c call energy first.
-c The energy function is based on the ECEPP/3 dataset.
-c
-c TODO: Intermolecular interaction energy for FLEX and ECEPP/2
+! *********************************************************************
+! This file contains eninteract
+!
+! Copyright 2007       Frank Eisenmenger, U.H.E. Hansmann,
+!                      Jan H. Meinke, Sandipan Mohanty
+!
+!
+! Description: Calculates the interaction energy between molecules
+! The function assumes that all molecules are up-to-date. If in doubt
+! call energy first.
+! The energy function is based on the ECEPP/3 dataset.
+!
+! TODO: Intermolecular interaction energy for FLEX and ECEPP/2
       real*8 function eninteract()
 
@@ -26 +26 @@
               do jres= irsml1(jml), irsml2(jml)
                 do iat = iatrs1(ires), iatrs2(ires)
-c Atom class of current atom
+! Atom class of current atom
                   ity=ityat(iat)
-c Point charge at current atom
+! Point charge at current atom
                   cqi=conv*cgat(iat)
-c Cartesian coordinates of current atom
+! Cartesian coordinates of current atom
                   xi=xat(iat)
                   yi=yat(iat)
@@ -36 +36 @@
 
                   do jat = iatrs1(jres), iatrs2(jres)
-c Atom type of partner
+! Atom type of partner
                     jty=ityat(jat)
-c Differences in cartesian coordinates
+! Differences in cartesian coordinates
                     xj=xat(jat)
                     yj=yat(jat)
@@ -46 +46 @@
                     yij=yat(jat)-yi
                     zij=zat(jat)-zi
-c Cartesian distance and higher powers
+! Cartesian distance and higher powers
                     rij2=xij*xij+yij*yij+zij*zij
                     rij4=rij2*rij2
                     rij6=rij4*rij2
                     rij=sqrt(rij2)
-c Are we using a distance dependent dielectric constant?
+! Are we using a distance dependent dielectric constant?
                     if(epsd) then
                       sr=slp*rij
@@ -58 +58 @@
                       ep = 1.0d0
                     end if
-c Coulomb interaction
+! Coulomb interaction
                     eyeli=eyeli+cqi*cgat(jat)/(rij*ep)
-c If the two atoms cannot form a hydrogen bond use 6-12 Lennard-Jones potential
+! If the two atoms cannot form a hydrogen bond use 6-12 Lennard-Jones potential
                     if (ihbty(ity,jty).eq.0) then
                       eyvwi=eyvwi+aij(ity,jty)/(rij6*rij6)
-     #                          -cij(ity,jty)/rij6
+     &                          -cij(ity,jty)/rij6
                     else
-c For hydrogen bonding use 10-12 Lennard-Jones potential
+! For hydrogen bonding use 10-12 Lennard-Jones potential
                       eyhbi=eyhbi+ahb(ity,jty)/(rij6*rij6)
-     #                          -chb(ity,jty)/(rij6*rij4)
+     &                          -chb(ity,jty)/(rij6*rij4)
                     endif
                   enddo