X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2Fenergy_p_new.F;fp=source%2Fcluster%2Fwham%2Fsrc%2Fenergy_p_new.F;h=bf9c56307ea89c66406b2c68a86261bcd5cc2799;hb=52187c9365594597457799445140ea830f1141a3;hp=8e98d390206b8ba4e6bf4f0a9211523a4239a4fb;hpb=951f0fe4ce7a66542c398754524d8ae3d9b5dc5a;p=unres.git

diff --git a/source/cluster/wham/src/energy_p_new.F b/source/cluster/wham/src/energy_p_new.F
index 8e98d39..bf9c563 100644
--- a/source/cluster/wham/src/energy_p_new.F
+++ b/source/cluster/wham/src/energy_p_new.F
@@ -336,7 +336,7 @@ C
       implicit real*8 (a-h,o-z)
       include 'DIMENSIONS'
       include 'sizesclu.dat'
-      include "DIMENSIONS.COMPAR"
+c      include "DIMENSIONS.COMPAR"
       parameter (accur=1.0d-10)
       include 'COMMON.GEO'
       include 'COMMON.VAR'
@@ -497,7 +497,7 @@ C
       implicit real*8 (a-h,o-z)
       include 'DIMENSIONS'
       include 'sizesclu.dat'
-      include "DIMENSIONS.COMPAR"
+c      include "DIMENSIONS.COMPAR"
       include 'COMMON.GEO'
       include 'COMMON.VAR'
       include 'COMMON.LOCAL'
@@ -586,7 +586,7 @@ C
       implicit real*8 (a-h,o-z)
       include 'DIMENSIONS'
       include 'sizesclu.dat'
-      include "DIMENSIONS.COMPAR"
+c      include "DIMENSIONS.COMPAR"
       include 'COMMON.GEO'
       include 'COMMON.VAR'
       include 'COMMON.LOCAL'
@@ -713,7 +713,7 @@ C
       implicit real*8 (a-h,o-z)
       include 'DIMENSIONS'
       include 'sizesclu.dat'
-      include "DIMENSIONS.COMPAR"
+c      include "DIMENSIONS.COMPAR"
       include 'COMMON.GEO'
       include 'COMMON.VAR'
       include 'COMMON.LOCAL'
@@ -844,7 +844,7 @@ C
       implicit real*8 (a-h,o-z)
       include 'DIMENSIONS'
       include 'sizesclu.dat'
-      include "DIMENSIONS.COMPAR"
+c      include "DIMENSIONS.COMPAR"
       include 'COMMON.GEO'
       include 'COMMON.VAR'
       include 'COMMON.LOCAL'
@@ -6239,18 +6239,18 @@ c--------------------------------------------------------------------------
       logical lprn
       common /kutas/ lprn
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C                                              
-C      Parallel       Antiparallel
-C                                             
-C          o             o         
-C         /l\           /j\       
-C        /   \         /   \      
-C       /| o |         | o |\     
-C     \ j|/k\|  /   \  |/k\|l /   
-C      \ /   \ /     \ /   \ /    
-C       o     o       o     o                
-C       i             i                     
-C
+C                                                                              C
+C      Parallel       Antiparallel                                             C
+C                                                                              C
+C          o             o                                                     C
+C         /l\           /j\                                                    C
+C        /   \         /   \                                                   C
+C       /| o |         | o |\                                                  C
+C     \ j|/k\|  /   \  |/k\|l /                                                C
+C      \ /   \ /     \ /   \ /                                                 C
+C       o     o       o     o                                                  C
+C       i             i                                                        C
+C                                                                              C
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
       itk=itortyp(itype(k))
       s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
@@ -6346,18 +6346,18 @@ c----------------------------------------------------------------------------
       logical lprn
       common /kutas/ lprn
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C                                              
-C      Parallel       Antiparallel
-C                                             
-C          o             o         
-C     \   /l\           /j\   /   
-C      \ /   \         /   \ /    
-C       o| o |         | o |o     
-C     \ j|/k\|      \  |/k\|l     
-C      \ /   \       \ /   \      
-C       o             o                      
-C       i             i                     
-C
+C                                                                              C 
+C      Parallel       Antiparallel                                             C
+C                                                                              C
+C          o             o                                                     C
+C     \   /l\           /j\   /                                                C
+C      \ /   \         /   \ /                                                 C
+C       o| o |         | o |o                                                  C
+C     \ j|/k\|      \  |/k\|l                                                  C
+C      \ /   \       \ /   \                                                   C
+C       o             o                                                        C
+C       i             i                                                        C
+C                                                                              C
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
 cd      write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
 C AL 7/4/01 s1 would occur in the sixth-order moment, 
@@ -6530,18 +6530,18 @@ c----------------------------------------------------------------------------
       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
       logical swap
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C                                              
-C      Parallel       Antiparallel
-C                                             
-C          o             o         
-C         /l\   /   \   /j\       
-C        /   \ /     \ /   \      
-C       /| o |o       o| o |\     
-C       j|/k\|  /      |/k\|l /   
-C        /   \ /       /   \ /    
-C       /     o       /     o                
-C       i             i                     
-C
+C                                                                              C
+C      Parallel       Antiparallel                                             C
+C                                                                              C
+C          o             o                                                     C
+C         /l\   /   \   /j\                                                    C
+C        /   \ /     \ /   \                                                   C
+C       /| o |o       o| o |\                                                  C
+C       j|/k\|  /      |/k\|l /                                                C
+C        /   \ /       /   \ /                                                 C
+C       /     o       /     o                                                  C
+C       i             i                                                        C
+C                                                                              C
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
 C
 C 4/7/01 AL Component s1 was removed, because it pertains to the respective 
@@ -6648,18 +6648,18 @@ c----------------------------------------------------------------------------
      & auxvec1(2),auxmat1(2,2)
       logical swap
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C                                              
-C      Parallel       Antiparallel
-C                                             
-C          o             o         
-C         /l\   /   \   /j\       
-C        /   \ /     \ /   \      
-C       /| o |o       o| o |\     
-C     \ j|/k\|      \  |/k\|l     
-C      \ /   \       \ /   \      
-C       o     \       o     \                
-C       i             i                     
-C
+C                                                                              C
+C      Parallel       Antiparallel                                             C
+C                                                                              C
+C          o             o                                                     C
+C         /l\   /   \   /j\                                                    C
+C        /   \ /     \ /   \                                                   C
+C       /| o |o       o| o |\                                                  C
+C     \ j|/k\|      \  |/k\|l                                                  C
+C      \ /   \       \ /   \                                                   C
+C       o     \       o     \                                                  C
+C       i             i                                                        C
+C                                                                              C
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
 C
 C 4/7/01 AL Component s1 was removed, because it pertains to the respective