X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Funres%2Fsrc_CSA%2Fenergy_p_new_barrier.F;h=015a2b336105ccc536cdc923bb4ef29221101c3c;hb=0bc26432861b8aa8fb7cb98becda4da4f0ae8b48;hp=1a9044f046888738cb52b870264c24f86b979554;hpb=d4fe3918e39a5786f5271071ca6490c61ccea178;p=unres.git diff --git a/source/unres/src_CSA/energy_p_new_barrier.F b/source/unres/src_CSA/energy_p_new_barrier.F index 1a9044f..015a2b3 100644 --- a/source/unres/src_CSA/energy_p_new_barrier.F +++ b/source/unres/src_CSA/energy_p_new_barrier.F @@ -125,13 +125,13 @@ C 107 continue C JUYONG for dfa test! - call edfad(edfadis) + if (wdfa_dist.gt.0) call edfad(edfadis) c print*, 'edfad is finished!', edfadis - call edfat(edfator) + if (wdfa_tor.gt.0) call edfat(edfator) c print*, 'edfat is finished!', edfator - call edfan(edfanei) + if (wdfa_nei.gt.0) call edfan(edfanei) c print*, 'edfan is finished!', edfanei - call edfab(edfabet) + if (wdfa_beta.gt.0) call edfab(edfabet) c print*, 'edfab is finished!', edfabet C stop C JUYONG @@ -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' @@ -8062,12 +8125,15 @@ 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' logical swap double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2), - & auxvec1(2),auxvec2(1),auxmat1(2,2) + & auxvec1(2),auxvec2(2),auxmat1(2,2) logical lprn common /kutas/ lprn CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC @@ -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'