From b0afc942699ed3c410a4b648c0cd8f51612c8a5a Mon Sep 17 00:00:00 2001 From: Dawid Jagiela Date: Tue, 19 Jun 2012 15:04:51 +0200 Subject: [PATCH] Moved ifdef MOMENT part from COMMON.CONTACTS to COMMON.CONTACTS.MOMENT and aplied preprocesor directives --- source/unres/src_CSA/CMakeLists.txt | 8 +-- source/unres/src_CSA/COMMON.CONTACTS | 9 ---- source/unres/src_CSA/COMMON.CONTACTS.MOMENT | 7 +++ source/unres/src_CSA/checkder_p.F | 6 +++ source/unres/src_CSA/csa.f | 3 ++ source/unres/src_CSA/energy_p_new_barrier.F | 75 +++++++++++++++++++++++++++ 6 files changed, 95 insertions(+), 13 deletions(-) create mode 100644 source/unres/src_CSA/COMMON.CONTACTS.MOMENT diff --git a/source/unres/src_CSA/CMakeLists.txt b/source/unres/src_CSA/CMakeLists.txt index b3747b2..a9f22fa 100644 --- 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 --- 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 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 --- 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 --- 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 --- 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' -- 1.7.9.5