Moved ifdef MOMENT part from COMMON.CONTACTS to COMMON.CONTACTS.MOMENT and aplied...

diff --git a/source/unres/src_CSA/CMakeLists.txt b/source/unres/src_CSA/CMakeLists.txt
index b3747b2..a9f22fa 100644 (file)
--- a/source/unres/src_CSA/CMakeLists.txt
+++ b/source/unres/src_CSA/CMakeLists.txt
@@ -110,11 +110,11 @@ if (Fortran_COMPILER_NAME STREQUAL "ifort")
   #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
   set(FFLAGS3 "-c -w -ipo " )
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
-  set(FFLAGS0 "-c -cpp -I. " ) 
-  set(FFLAGS1 "-c -cpp -g -I. " ) 
-  set(FFLAGS2 "-c -cpp -I. ")
+  set(FFLAGS0 "-c -I. ") 
+  set(FFLAGS1 "-c -g -I. " ) 
+  set(FFLAGS2 "-c -I. ")
   #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
-  set(FFLAGS3 "-c -cpp -I. " )
+  set(FFLAGS3 "-c -I. " )
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 

diff --git a/source/unres/src_CSA/COMMON.CONTACTS b/source/unres/src_CSA/COMMON.CONTACTS
index 2dd8e64..dfc8da2 100644 (file)
--- a/source/unres/src_CSA/COMMON.CONTACTS
+++ b/source/unres/src_CSA/COMMON.CONTACTS
@@ -17,15 +17,6 @@ C 12/26/95 - H-bonding contacts
      &  facont_hb(maxconts,maxres),ees0p(maxconts,maxres),
      &  ees0m(maxconts,maxres),d_cont(maxconts,maxres),
      &  num_cont_hb(maxres),jcont_hb(maxconts,maxres)
-C 9/23/99 Added improper rotation matrices and matrices of dipole-dipole 
-C         interactions     
-c 7/25/08 Commented out; not needed when cumulants used
-C Interactions of pseudo-dipoles generated by loc-el interactions.
-#ifdef MOMENT
-      double precision dip,dipderg,dipderx
-      common /dipint/ dip(4,maxconts,maxres),dipderg(4,maxconts,maxres),
-     &  dipderx(3,5,4,maxconts,maxres)
-#endif
 C 10/30/99 Added other pre-computed vectors and matrices needed 
 C          to calculate three - six-order el-loc correlation terms
       double precision Ug,Ugder,Ug2,Ug2der,obrot,obrot2,obrot_der,

diff --git a/source/unres/src_CSA/COMMON.CONTACTS.MOMENT b/source/unres/src_CSA/COMMON.CONTACTS.MOMENT
new file mode 100644 (file)
index 0000000..16fae0e
--- /dev/null
+++ b/source/unres/src_CSA/COMMON.CONTACTS.MOMENT
@@ -0,0 +1,7 @@
+C 9/23/99 Added improper rotation matrices and matrices of dipole-dipole 
+C         interactions     
+c 7/25/08 Commented out; not needed when cumulants used
+C Interactions of pseudo-dipoles generated by loc-el interactions.
+      double precision dip,dipderg,dipderx
+      common /dipint/ dip(4,maxconts,maxres),dipderg(4,maxconts,maxres),
+     &  dipderx(3,5,4,maxconts,maxres)

diff --git a/source/unres/src_CSA/checkder_p.F b/source/unres/src_CSA/checkder_p.F
index 67465bb..3fc2e62 100644 (file)
--- a/source/unres/src_CSA/checkder_p.F
+++ b/source/unres/src_CSA/checkder_p.F
@@ -180,6 +180,9 @@ C Check the gradient of the energy in Cartesian coordinates.
       include 'COMMON.IOUNITS'
       include 'COMMON.VAR'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       common /srutu/ icall
       dimension ggg(6),cc(3),xx(3),ddc(3),ddx(3),x(maxvar),g(maxvar)
       dimension grad_s(6,maxres)
@@ -258,6 +261,9 @@ C Check the gradient of the energy in Cartesian coordinates.
       include 'COMMON.IOUNITS'
       include 'COMMON.VAR'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.MD_'
       include 'COMMON.LOCAL'
       include 'COMMON.SPLITELE'

diff --git a/source/unres/src_CSA/csa.f b/source/unres/src_CSA/csa.f
index cfb017a..a5149f2 100644 (file)
--- a/source/unres/src_CSA/csa.f
+++ b/source/unres/src_CSA/csa.f
@@ -213,6 +213,9 @@ ccccccccccccccccccccccccccccccccccccccccccccccccc
       include 'COMMON.BANK'
       include 'COMMON.GEO'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       integer ilen
       external ilen
       logical fail

diff --git a/source/unres/src_CSA/energy_p_new_barrier.F b/source/unres/src_CSA/energy_p_new_barrier.F
index f0f93ef..821d8f7 100644 (file)
--- a/source/unres/src_CSA/energy_p_new_barrier.F
+++ b/source/unres/src_CSA/energy_p_new_barrier.F
@@ -1082,6 +1082,9 @@ C
       include 'COMMON.NAMES'
       include 'COMMON.IOUNITS'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       dimension gg(3)
 c      write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
@@ -1991,6 +1994,9 @@ C
       include 'COMMON.NAMES'
       include 'COMMON.IOUNITS'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       dimension gg(3)
 cd    print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
       evdw=0.0D0
@@ -2063,6 +2069,9 @@ C
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VECTORS'
       include 'COMMON.FFIELD'
@@ -2421,6 +2430,9 @@ C--------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VECTORS'
       include 'COMMON.FFIELD'
@@ -2875,6 +2887,9 @@ C
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VECTORS'
       include 'COMMON.FFIELD'
@@ -3037,6 +3052,9 @@ C-------------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VECTORS'
       include 'COMMON.FFIELD'
@@ -3680,6 +3698,9 @@ C Third- and fourth-order contributions from turns
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VECTORS'
       include 'COMMON.FFIELD'
@@ -3780,6 +3801,9 @@ C Third- and fourth-order contributions from turns
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VECTORS'
       include 'COMMON.FFIELD'
@@ -5878,6 +5902,9 @@ C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       double precision gx(3),gx1(3)
       logical lprn
 
@@ -5932,6 +5959,9 @@ c------------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       double precision gx(3),gx1(3)
       logical lprn
       lprn=.false.
@@ -5985,6 +6015,9 @@ C This subroutine calculates multi-body contributions to hydrogen-bonding
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.CONTROL'
       include 'COMMON.LOCAL'
       double precision gx(3),gx1(3),time00
@@ -6277,6 +6310,9 @@ c------------------------------------------------------------------------------
       parameter (max_cont=maxconts)
       parameter (max_dim=26)
       include "COMMON.CONTACTS"
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       double precision zapas(max_dim,maxconts,max_fg_procs),
      &  zapas_recv(max_dim,maxconts,max_fg_procs)
       common /przechowalnia/ zapas
@@ -6348,6 +6384,9 @@ C This subroutine calculates multi-body contributions to hydrogen-bonding
       include 'COMMON.LOCAL'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.CHAIN'
       include 'COMMON.CONTROL'
       double precision gx(3),gx1(3)
@@ -6718,6 +6757,9 @@ c------------------------------------------------------------------------------
       parameter (max_cont=maxconts)
       parameter (max_dim=70)
       include "COMMON.CONTACTS"
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       double precision zapas(max_dim,maxconts,max_fg_procs),
      &  zapas_recv(max_dim,maxconts,max_fg_procs)
       common /przechowalnia/ zapas
@@ -6771,6 +6813,9 @@ c------------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       double precision gx(3),gx1(3)
       logical lprn
       lprn=.false.
@@ -6859,6 +6904,9 @@ C---------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -6924,6 +6972,9 @@ C
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -7302,6 +7353,9 @@ C---------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -7414,6 +7468,9 @@ C---------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -7818,6 +7875,9 @@ c--------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -7958,6 +8018,9 @@ c--------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -8062,6 +8125,9 @@ c----------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -8247,6 +8313,9 @@ c----------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -8362,6 +8431,9 @@ c----------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -8606,6 +8678,9 @@ c----------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif 
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'