From: Felipe Pineda Date: Wed, 25 Feb 2015 14:03:08 +0000 (+0100) Subject: Merge branch 'homology' of mmka.chem.univ.gda.pl:unres into homology X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=617f034382914c46e7a0bc22a2b10474b040e65b;p=unres.git Merge branch 'homology' of mmka.chem.univ.gda.pl:unres into homology Conflicts: bin/unres/MD/unres_ifort_MPICH_E0LL2Y_2.exe source/unres/src_MD/cinfo.f --- 617f034382914c46e7a0bc22a2b10474b040e65b diff --cc source/unres/src_MD/Makefile_MPICH_ifort index 966466d,ebdb428..fb95aa7 --- a/source/unres/src_MD/Makefile_MPICH_ifort +++ b/source/unres/src_MD/Makefile_MPICH_ifort @@@ -10,8 -10,8 +10,8 @@@ FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/inc FFLAGS1 = -c -g -CA -CB -I$(INSTALL_DIR)/include FFLAGS2 = -c -g -O0 -I$(INSTALL_DIR)/include FFLAGSE = -c -O3 -ipo -opt_report -I$(INSTALL_DIR)/include - FFLAGS = ${FFLAGS1} - FFLAGSE = ${FFLAGS1} -# FFLAGS = ${FFLAGS1} -# FFLAGSE = ${FFLAGS1} ++#FFLAGS = ${FFLAGS1} ++#FFLAGSE = ${FFLAGS1} LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a diff --cc source/unres/src_MD/cinfo.f index ede7c39,ca61054..e00e4af --- a/source/unres/src_MD/cinfo.f +++ b/source/unres/src_MD/cinfo.f @@@ -1,11 -1,11 +1,11 @@@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C - C 0 40376 3 -C 3 2 307 ++C 0 40376 2 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 0.40376 build 3' - write(iout,*)'compiled Wed Feb 25 11:40:13 2015' - write(iout,*)'Version 3.2 build 307' - write(iout,*)'compiled Wed Feb 25 10:53:24 2015' - write(iout,*)'compiled by czarek@piasek4' ++ write(iout,*)'Version 0.40376 build 2' ++ write(iout,*)'compiled Wed Feb 25 14:06:14 2015' + write(iout,*)'compiled by felipe@piasek4' write(iout,*)'OS name: Linux ' write(iout,*)'OS release: 3.2.0-70-generic ' write(iout,*)'OS version:', diff --cc source/unres/src_MD/energy_p_new_barrier.F index 535e8b2,e893d55..cb97c0a --- a/source/unres/src_MD/energy_p_new_barrier.F +++ b/source/unres/src_MD/energy_p_new_barrier.F @@@ -257,9 -257,9 +257,9 @@@ cd print *,'nterm=',nter if (constr_homology.ge.1) then call e_modeller(ehomology_constr) -- print *,'iset=',iset,'me=',me,ehomology_constr, -- & 'Processor',fg_rank,' CG group',kolor, -- & ' absolute rank',MyRank ++c print *,'iset=',iset,'me=',me,ehomology_constr, ++c & 'Processor',fg_rank,' CG group',kolor, ++c & ' absolute rank',MyRank else ehomology_constr=0.0d0 endif @@@ -6454,7 -6451,7 +6454,8 @@@ c Addition of energy of theta angle an c c ehomology_constr=odleg+kat if (homol_nset.gt.1)then -- ehomology_constr=waga_dist1(iset)*odleg+waga_angle1(iset)*kat+waga_theta*Eval ++ ehomology_constr=waga_dist1(iset)*odleg+waga_angle1(iset)*kat ++ & +waga_theta*Eval & +waga_d*Erot else ehomology_constr=waga_dist*odleg+waga_angle*kat+waga_theta*Eval diff --cc source/unres/src_MD/readrtns.F index 056bfd4,056bfd4..8c3938e --- a/source/unres/src_MD/readrtns.F +++ b/source/unres/src_MD/readrtns.F @@@ -627,6 -627,6 +627,7 @@@ common /pizda/ itype_pdb logical seq_comp,fail double precision energia(0:n_ene) ++ integer ilen external ilen C @@@ -922,6 -922,6 +923,11 @@@ C 12/1/95 Added weight for the multi-bo 34 continue c print *,'Begin reading pdb data' call readpdb ++ do i=1,2*nres ++ do j=1,3 ++ crefjlee(j,i)=c(j,i) ++ enddo ++ enddo c print *,'Finished reading pdb data' if(me.eq.king.or..not.out1file) & write (iout,'(a,i3,a,i3)')'nsup=',nsup, @@@ -1165,6 -1165,6 +1171,14 @@@ c write (iout,*) "constr_dist",c if (constr_homology.gt.0) then call read_constr_homology ++ if (indpdb.gt.0 .or. pdbref) then ++ do i=1,2*nres ++ do j=1,3 ++ c(j,i)=crefjlee(j,i) ++ cref(j,i)=crefjlee(j,i) ++ enddo ++ enddo ++ endif else homol_nset=0 endif @@@ -2734,6 -2734,6 +2748,7 @@@ c tpl_k_sigma_dih="template"//kic c tpl_k_sigma_theta="template"//kic2//".sigma_theta" c tpl_k_sigma_d="template"//kic2//".sigma_d" ++ unres_pdb=.false. call readpdb c c Distance restraints