& restyp(iti),hfrag(1,j)-1,
& restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
else
-- write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3)')
++ write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3,t76,i5)')
& 'HELIX',j,'H',j,
& restyp(iti),hfrag(1,j)-1,
& restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
parameter (maxperm=120)
C Max. number of variables
integer maxvar
-- parameter (maxvar=4*maxres)
++ parameter (maxvar=6*maxres)
C Max. number of groups of interactions that a given SC is involved in
integer maxint_gr
parameter (maxint_gr=2)
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
--<<<<<<< HEAD
--C 0 40360 9
++C 0 40376 2
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
-- write(iout,*)'Version 0.40360 build 9'
-- write(iout,*)'compiled Fri Jan 23 21:00:08 2015'
-- write(iout,*)'compiled by adam@mmka'
--=======
--C 0 40360 1
-- subroutine cinfo
-- include 'COMMON.IOUNITS'
-- write(iout,*)'++++ Compile info ++++'
-- write(iout,*)'Version 0.40360 build 1'
-- write(iout,*)'compiled Wed Jan 7 10:41:15 2015'
-- write(iout,*)'compiled by czarek@piasek4'
-->>>>>>> 9a082c1ab203120d8e865971546d473fb146fcdc
++ write(iout,*)'Version 0.40376 build 2'
++ write(iout,*)'compiled Sun May 10 03:42:01 2015'
++ write(iout,*)'compiled by adam@piasek4'
write(iout,*)'OS name: Linux '
-- write(iout,*)'OS release: 3.2.0-72-generic '
++ write(iout,*)'OS release: 3.2.0-70-generic '
write(iout,*)'OS version:',
-- & ' #107-Ubuntu SMP Thu Nov 6 14:24:01 UTC 2014 '
++ & ' #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014 '
write(iout,*)'flags:'
--<<<<<<< HEAD
-- write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
--=======
write(iout,*)'INSTALL_DIR = /users/software/mpich2-1.4.1p1_in...'
-->>>>>>> 9a082c1ab203120d8e865971546d473fb146fcdc
write(iout,*)'FC= ifort'
write(iout,*)'OPT = -O3 -ip '
write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include '
& restyp(iti),hfrag(1,j)-1,
& restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
else
-- write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3)')
++ write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3,t76,i5)')
& 'HELIX',j,'H',j,
& restyp(iti),hfrag(1,j)-1,
& restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
- C 3 2 161
-C 3 2 132
++C 3 2 162
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 3.2 build 161'
- write(iout,*)'compiled Thu Mar 26 15:08:13 2015'
- write(iout,*)'compiled by adam@mmka'
- write(iout,*)'Version 3.2 build 132'
- write(iout,*)'compiled Mon Jan 5 06:40:38 2015'
++ write(iout,*)'Version 3.2 build 162'
++ write(iout,*)'compiled Sun May 10 03:06:38 2015'
+ write(iout,*)'compiled by adam@piasek4'
write(iout,*)'OS name: Linux '
- write(iout,*)'OS release: 3.2.0-77-generic '
+ write(iout,*)'OS release: 3.2.0-70-generic '
write(iout,*)'OS version:',
- & ' #112-Ubuntu SMP Tue Feb 10 15:22:22 UTC 2015 '
+ & ' #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014 '
write(iout,*)'flags:'
- write(iout,*)'FC = ifort'
- write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include'
- write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...'
- write(iout,*)'FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include'
- write(iout,*)'FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...'
- write(iout,*)'FFLAGS = ${FFLAGS1}'
- write(iout,*)'FFLAGS2 = ${FFLAGS1}'
- write(iout,*)'FFLAGSE = ${FFLAGS1}'
- write(iout,*)'CC = cc'
- write(iout,*)'CFLAGS = -DLINUX -DPGI -c'
- write(iout,*)'OPT = -O3 -ip -w'
- write(iout,*)'LIBS = -Lxdrf -lxdrf'
- write(iout,*)'INSTALL_DIR = /users/software/mpich2-1.0.7'
- write(iout,*)'FC= gfortran'
- write(iout,*)'OPT = -O'
- write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include'
- write(iout,*)'FFLAGS1 = -c -I$(INSTALL_DIR)/include'
- write(iout,*)'FFLAGS2 = -c -O0 -I$(INSTALL_DIR)/include'
- write(iout,*)'FFLAGS3 = -c -O -I$(INSTALL_DIR)/include'
- write(iout,*)'FFLAGSE = -c -O3 -I$(INSTALL_DIR)/include'
- write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpthread x...'
++ write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
++ write(iout,*)'FC= ifort'
++ write(iout,*)'OPT = -O3 -ip '
++ write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include '
++ write(iout,*)'FFLAGS1 = -c -g -CA -CB -I$(INSTALL_DIR)/inclu...'
++ write(iout,*)'FFLAGS2 = -c -g -O0 -I$(INSTALL_DIR)/include '
++ write(iout,*)'FFLAGSE = -c -O3 -ipo -opt_report -I$(INSTALL...'
++ write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...'
write(iout,*)'ARCH = LINUX'
write(iout,*)'PP = /lib/cpp -P'
write(iout,*)'object = unres.o arcos.o cartprint.o chainbuild...'
- write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD64 ...'
- write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_gfort_MP...'
- write(iout,*)'4P: CPPFLAGS = -DLINUX -DG77 -DAMD64 -DUNRES -D...'
- write(iout,*)'4P: BIN = ../../../bin/unres/MD/unres_gfort_MPI...'
- write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD...'
- write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres_gfort...'
+ write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 ...'
- write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_ifort_si...'
++ write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...'
+ write(iout,*)'4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -D...'
- write(iout,*)'4P: BIN = ../../../bin/unres/MD/unres_ifort_sin...'
++ write(iout,*)'4P: BIN = ../../../bin/unres/MD/unres_ifort_MPI...'
+ write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD...'
+ write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...'
write(iout,*)'++++ End of compile info ++++'
return
end
enddo
enddo
10 continue
if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)')
& 'ebe', i,theta(i)*rad2deg,phii*rad2deg,
& phii1*rad2deg,ethetai
--c lprn1=.false.
etheta=etheta+ethetai
if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
c(see comment below)
cc Omicron is flat angle depending on the value of first digit
c(see comment below)
-
+ C print *,i,tauangle(1,i)
- do intertyp=1,3 !intertyp
+c do intertyp=1,3 !intertyp
+ do intertyp=2,2 !intertyp
cc Added 09 May 2012 (Adasko)
cc Intertyp means interaction type of backbone mainchain correlation:
c 1 = SC...Ca...Ca...Ca
& restyp(iti),hfrag(1,j)-1,
& restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
else
-- write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3)')
++ write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3,t76,i5)')
& 'HELIX',j,'H',j,
& restyp(iti),hfrag(1,j)-1,
& restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
parameter (max_cg_procs=maxprocs)
C Max. number of AA residues
integer maxres
-- parameter (maxres=100)
++ parameter (maxres=800)
C Appr. max. number of interaction sites
integer maxres2,maxres6,mmaxres2
parameter (maxres2=2*maxres,maxres6=6*maxres)
& restyp(iti),hfrag(1,j)-1,
& restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
else
-- write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3)')
++ write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3,t76,i5)')
& 'HELIX',j,'H',j,
& restyp(iti),hfrag(1,j)-1,
& restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
else if (modecalc.eq.5) then
call exec_checkgrad
else
-- write (iout,'(a)') 'This calculation type is not supported',
++ write (iout,'(a,i5)')
++ & 'This calculation type is not supported',
& ModeCalc
endif
#ifdef MPI