Changeset 32289cd for enyshe.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:

• enyshe.f (modified) (10 diffs)

enyshe.f

@@ -1 +1 @@
 ! **************************************************************
 !
-! This file contains the subroutines: enyshe 
+! This file contains the subroutines: enyshe
 !
 ! 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
@@ -20 +20 @@
 !
 ! The function loops over all moving sets within the molecule. Within
-! this loop it loops over the van-der-Waals domains of each atom in the 
+! this loop it loops over the van-der-Waals domains of each atom in the
 ! moving set and finally over the atoms that belong to the 1-4 interaction
 ! set.
@@ -28 +28 @@
 
 ! If nml == 0 calculate the interaction between all pairs.
+      double precision e0, vr, cqi, xi, yi, zi, xij, yij, zij, rij2
+      double precision rij4, rij6, rij, sr, ep
+
+      integer nml, ntlvr, ifivr, i1s, io, iv, ia, it, ic, i2s, ims, i1
+      integer i2, i, ity, ivw, j, jty, i14
+
       if (nml.eq.0) then
           ntlvr = nvr
@@ -33 +39 @@
         ntlvr=nvrml(nml)
       endif
-      
+
       if (ntlvr.eq.0) then
         write (*,'(a,i4)')
@@ -48 +54 @@
         ifivr = ivrml1(1)
         i1s = imsml1(ntlml) + nmsml(ntlml)
-      else 
+      else
 ! Index of first variable in molecule.
         ifivr=ivrml1(nml)
@@ -54 +60 @@
         i1s=imsml1(nml)+nmsml(nml)
       endif
-! Loop over moving sets/variables in reverse order     
-      do io=ifivr+ntlvr-1,ifivr,-1  
+! Loop over moving sets/variables in reverse order
+      do io=ifivr+ntlvr-1,ifivr,-1
 ! The array iorvr contains the variables in an "apropriate" order.
-        iv=iorvr(io)       
+        iv=iorvr(io)
 ! Index of the primary moving atom for the variable with index iv
-        ia=iatvr(iv)       
+        ia=iatvr(iv)
 ! Get the type of variable iv (valence length, valence angle, dihedral angle)
-        it=ityvr(iv)       
+        it=ityvr(iv)
 ! Class of variable iv's potential  (Q: What are they)
-        ic=iclvr(iv)       
+        ic=iclvr(iv)
 ! If iv is a dihedral angle ...
-        if (it.eq.3) then      
+        if (it.eq.3) then
 ! Barrier height * 1/2 of the potential of iv.
           e0=e0to(ic)
 ! Calculate the periodic potential term. sgto is the sign of the barrier, rnto is
 ! the periodicity and toat is torsion angle(?) associate with atom ia.
-          if (e0.ne.0.) 
+          if (e0.ne.0.)
      &         eyvr=eyvr+e0*(1.0+sgto(ic)*cos(toat(ia)*rnto(ic)))
 ! else if iv is a valence angle ...
-        elseif (it.eq.2) then  
+        elseif (it.eq.2) then
 ! vr is the valence angle of ia
           vr=baat(ia)
 ! else if iv is a valence length...
-        elseif (it.eq.1) then  
+        elseif (it.eq.1) then
 ! vr is the length of the valence bond
           vr=blat(ia)
@@ -86 +92 @@
         i2s=i1s-1
 ! index of first moving set associated with iv
-        i1s=imsvr1(iv) 
+        i1s=imsvr1(iv)
 ! Loop over all moving sets starting from the one associated with vr to the end.
-        do ims=i1s,i2s  
+        do ims=i1s,i2s
 ! First atom of the current moving set
           i1=latms1(ims)
@@ -94 +100 @@
           i2=latms2(ims)
 ! Loop over all atoms of the current moving set.
-          do i=i1,i2  
+          do i=i1,i2
 ! Atom class of current atom
             ity=ityat(i)
@@ -104 +110 @@
             zi=zat(i)
 ! Loop over the atoms of the van der Waals domain belonging to atom i
-            do ivw=ivwat1(i),ivwat2(i)  
-! Loop over the atoms of the van der Waals domain of the atoms of the 
+            do ivw=ivwat1(i),ivwat2(i)
+! Loop over the atoms of the van der Waals domain of the atoms of the
 ! van der Waals domain of atom i
 ! Q: Which atoms are in these domains?
-              do j=lvwat1(ivw),lvwat2(ivw)  
+              do j=lvwat1(ivw),lvwat2(ivw)
 ! Atom type of partner
                 jty=ityat(j)
@@ -139 +145 @@
                 endif
 
-              enddo  
-            enddo  
-            
+              enddo
+            enddo
+
 ! Loop over 1-4 interaction partners
 ! The interactions between atoms that are three bonds apart in the protein are
 ! dominated by quantum mechanical effects. They are treated separately.
-            do i14=i14at1(i),i14at2(i)   
+            do i14=i14at1(i),i14at2(i)
               j=l14at(i14)