# Brak MPI dla gfortrana, wiec tylko na ifort sie skompiluje
if (Fortran_COMPILER_NAME STREQUAL "ifort")
add_subdirectory(source/unres/src_MD)
+ add_subdirectory(source/unres/src_MD_DFA)
add_subdirectory(source/unres/src_MD-M)
add_subdirectory(source/unres/src_CSA)
- add_subdirectory(source/unres/src_CSA_DiL)
add_subdirectory(source/cluster/wham/src)
add_subdirectory(source/cluster/wham/src-M)
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
add_subdirectory(source/unres/src_MD)
if(UNRES_WITH_MPI)
add_subdirectory(source/unres/src_MD-M)
+ add_subdirectory(source/unres/src_MD_DFA)
add_subdirectory(source/unres/src_CSA)
- add_subdirectory(source/unres/src_CSA_DiL)
add_subdirectory(source/wham/src)
add_subdirectory(source/wham/src-M)
add_subdirectory(source/cluster/wham/src)
energia(17)=estr
energia(20)=Uconst+Uconst_back
energia(21)=esccor
+c Here are the energies showed per procesor if the are more processors
+c per molecule then we sum it up in sum_energy subroutine
c print *," Processor",myrank," calls SUM_ENERGY"
call sum_energy(energia,.true.)
+ if (dyn_ss) call dyn_set_nss
c print *," Processor",myrank," left SUM_ENERGY"
#ifdef TIMING
time_sumene=time_sumene+MPI_Wtime()-time00
#endif
#ifdef MPI
include 'mpif.h'
+ #endif
double precision gradbufc(3,maxres),gradbufx(3,maxres),
- & glocbuf(4*maxres),gradbufc_sum(3,maxres)
+ & glocbuf(4*maxres),gradbufc_sum(3,maxres),gloc_scbuf(3,maxres)
- #endif
include 'COMMON.SETUP'
include 'COMMON.IOUNITS'
include 'COMMON.FFIELD'
C
do iint=1,nint_gr(i)
do j=istart(i,iint),iend(i,iint)
+ IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
+ call dyn_ssbond_ene(i,j,evdwij)
+ evdw=evdw+evdwij
+ if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
+ & 'evdw',i,j,evdwij,' ss'
+ ELSE
ind=ind+1
- itypj=itype(j)
- if (itypj.eq.21) cycle
+ itypj=iabs(itype(j))
+ if (itypj.eq.ntyp1) cycle
c dscj_inv=dsc_inv(itypj)
dscj_inv=vbld_inv(j+nres)
c write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
iii=ii
jjj=jj
endif
- cd write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj
+ c write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
+ c & dhpb(i),dhpb1(i),forcon(i)
C 24/11/03 AL: SS bridges handled separately because of introducing a specific
C distance and angle dependent SS bond potential.
+ if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
+ & iabs(itype(jjj)).eq.1) then
+ cmc if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
+ C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds
+ if (.not.dyn_ss .and. i.le.nss) then
+ C 15/02/13 CC dynamic SSbond - additional check
- if (ii.gt.nres
- & .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
call ssbond_ene(iii,jjj,eij)
ehpb=ehpb+2*eij
+ endif
cd write (iout,*) "eij",eij
else
C Calculate the distance between the two points and its difference from the
double precision v1sccor,v2sccor,vlor1sccor,
& vlor2sccor,vlor3sccor,gloc_sc,
& dcostau,dsintau,dtauangle,dcosomicron,
- & domicron
+ & domicron,v0sccor
integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor
- common/sccor/v1sccor(maxterm_sccor,3,20,20),
- & v2sccor(maxterm_sccor,3,20,20),
+ common/sccor/v1sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
+ & v2sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
+ & v0sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp),
+ & nterm_sccor(-ntyp:ntyp,-ntyp:ntyp),isccortyp(-ntyp:ntyp),
+ & nsccortyp,
+ & nlor_sccor(-ntyp:ntyp,-ntyp:ntyp),
& vlor1sccor(maxterm_sccor,20,20),
& vlor2sccor(maxterm_sccor,20,20),
& vlor3sccor(maxterm_sccor,20,20),gloc_sc(3,0:maxres2,10),