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Moved ifdef MOMENT part from COMMON.CONTACTS to COMMON.CONTACTS.MOMENT and aplied...
author
Dawid Jagiela
<lightnir@chem.univ.gda.pl>
Tue, 19 Jun 2012 13:04:51 +0000
(15:04 +0200)
committer
Dawid Jagiela
<lightnir@chem.univ.gda.pl>
Tue, 19 Jun 2012 13:04:51 +0000
(15:04 +0200)
source/unres/src_CSA/CMakeLists.txt
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source/unres/src_CSA/COMMON.CONTACTS
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source/unres/src_CSA/COMMON.CONTACTS.MOMENT
[new file with mode: 0644]
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source/unres/src_CSA/checkder_p.F
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source/unres/src_CSA/csa.f
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source/unres/src_CSA/energy_p_new_barrier.F
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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(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 -w -O3 -ipo -ipo_obj -opt_report" )
- set(FFLAGS3 "-c -cpp -I. " )
+ set(FFLAGS3 "-c -I. " )
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
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)
& 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,
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'
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)
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'
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'
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'
include 'COMMON.BANK'
include 'COMMON.GEO'
include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
integer ilen
external ilen
logical fail
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'
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
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'
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
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'
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'
include 'COMMON.TORSION'
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
@@
-2421,6
+2430,9
@@
C--------------------------------------------------------------------------
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
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'
include 'COMMON.TORSION'
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
@@
-2875,6
+2887,9
@@
C
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
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'
include 'COMMON.TORSION'
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
@@
-3037,6
+3052,9
@@
C-------------------------------------------------------------------------------
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
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'
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'
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'
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'
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'
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'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+#ifdef MOMENT
+ include 'COMMON.CONTACTS.MOMENT'
+#endif
double precision gx(3),gx1(3)
logical lprn
double precision gx(3),gx1(3)
logical lprn
@@
-5932,6
+5959,9
@@
c------------------------------------------------------------------------------
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
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.
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'
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
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"
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
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'
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)
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"
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
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'
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.
double precision gx(3),gx1(3)
logical lprn
lprn=.false.
@@
-6859,6
+6904,9
@@
C---------------------------------------------------------------------------
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
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'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
@@
-6924,6
+6972,9
@@
C
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
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'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
@@
-7302,6
+7353,9
@@
C---------------------------------------------------------------------------
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
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'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
@@
-7414,6
+7468,9
@@
C---------------------------------------------------------------------------
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
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'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
@@
-7818,6
+7875,9
@@
c--------------------------------------------------------------------------
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
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'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
@@
-7958,6
+8018,9
@@
c--------------------------------------------------------------------------
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
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'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
@@
-8062,6
+8125,9
@@
c----------------------------------------------------------------------------
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
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'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
@@
-8247,6
+8313,9
@@
c----------------------------------------------------------------------------
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
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'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
@@
-8362,6
+8431,9
@@
c----------------------------------------------------------------------------
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
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'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
@@
-8606,6
+8678,9
@@
c----------------------------------------------------------------------------
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
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'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'