From: Adam Liwo Date: Mon, 18 Jun 2012 14:08:46 +0000 (-0400) Subject: Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel X-Git-Tag: v.3.2~80^2~10 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=52187c9365594597457799445140ea830f1141a3 Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel merge adam->devel (2nd attempt) Conflicts: .gitignore bin/unres/MD/unres_ifort_MPICH_GAB.exe examples/unres/MD/ff_gab/1L2Y_minim.inp source/cluster/wham/src/DIMENSIONS.COMPAR source/cluster/wham/src/include_unres/COMMON.INTERACT source/cluster/wham/src/include_unres/COMMON.SBRIDGE source/cluster/wham/src/include_unres/COMMON.TORSION source/unres/src_MD/cinfo.f source/unres/src_MIN/Makefile source/xdrfpdb/src-M/xdrf source/xdrfpdb/src/xdrf source/xdrfpdb/src/xdrf2ang.f source/xdrfpdb/src/xdrf2pdb-m.F --- 52187c9365594597457799445140ea830f1141a3 diff --cc .gitignore index 45bb905,8a8f64c..4c3f4f2 --- a/.gitignore +++ b/.gitignore @@@ -1,4 -1,17 +1,24 @@@ ++<<<<<<< HEAD +*.[oa] +*~ +*.swp +*.[eo][0-9][0-9][0-9][0-9]* ++======= + # ignore compiled stuff + *.[oa] + + # ignore texteditors + *.swp + *~ + + + # ignore build dir + build/ + + # ignored dirs form adasko + gradcheck/ + mapcheck/ + run/ + sympcheck/ + ++>>>>>>> aebadf9023e437f497f92dfcf2303c16f60917c1 diff --cc examples/unres/MD/ff_gab/1L2Y_minim.inp index 2830886,b6e6e25..a770a21 --- a/examples/unres/MD/ff_gab/1L2Y_minim.inp +++ b/examples/unres/MD/ff_gab/1L2Y_minim.inp @@@ -1,6 -1,6 +1,11 @@@ 1L2Y ++<<<<<<< HEAD +SEED=-3059743 REFSTR PDBREF MINIMIZE + ++======= + SEED=-3059743 PDBREF ENE + maxmin=1000 ++>>>>>>> aebadf9023e437f497f92dfcf2303c16f60917c1 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 & WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 & diff --cc source/cluster/wham/src/DIMENSIONS.COMPAR index 08e2231,911bd4e..f5d44d1 --- a/source/cluster/wham/src/DIMENSIONS.COMPAR +++ b/source/cluster/wham/src/DIMENSIONS.COMPAR @@@ -2,6 -2,11 +2,14 @@@ * * Array dimensions for level-based conformation comparison program: * ++<<<<<<< HEAD ++======= + * Max. number of conformations in the data set. + * + integer maxconf + PARAMETER (MAXCONF=maxstr_proc) + * ++>>>>>>> aebadf9023e437f497f92dfcf2303c16f60917c1 * Max. number levels of comparison * integer maxlevel diff --cc source/cluster/wham/src/include_unres/COMMON.INTERACT index 23bfd42,d4a58b5..2545afb --- a/source/cluster/wham/src/include_unres/COMMON.INTERACT +++ b/source/cluster/wham/src/include_unres/COMMON.INTERACT @@@ -19,7 -19,8 +19,15 @@@ C 12/1/95 Array EPS included in the COM & r0d(ntyp,2),rpp(2,2),epp(2,2),elpp6(2,2),elpp3(2,2), & eps_scp(20,2),rscp(20,2),eps_orig(ntyp,ntyp) c 12/5/03 modified 09/18/03 Bond stretching parameters. ++<<<<<<< HEAD + double precision vbldp0,vbldsc0,akp,aksc,abond0 + integer nbondterm + common /stretch/ vbldp0,vbldsc0(maxbondterm,ntyp),akp, + & aksc(maxbondterm,ntyp),abond0(maxbondterm,ntyp),nbondterm(ntyp) ++======= + double precision vbldp0,vbldsc0,akp,aksc,abond0,distchainmax + integer nbondterm + common /stretch/ vbldp0,vbldsc0(maxbondterm,ntyp),akp, + & aksc(maxbondterm,ntyp),abond0(maxbondterm,ntyp), + & distchainmax,nbondterm(ntyp) ++>>>>>>> aebadf9023e437f497f92dfcf2303c16f60917c1 diff --cc source/cluster/wham/src/include_unres/COMMON.SBRIDGE index 7bba010,5c87412..2848b61 --- a/source/cluster/wham/src/include_unres/COMMON.SBRIDGE +++ b/source/cluster/wham/src/include_unres/COMMON.SBRIDGE @@@ -1,10 -1,9 +1,19 @@@ double precision ebr,d0cm,akcm,akth,akct,v1ss,v2ss,v3ss,dhpb, ++<<<<<<< HEAD + & dhpb1,forcon,weidis + integer ns,nss,nfree,iss,ihpb,jhpb,nhpb,link_start,link_end, + & ibecarb + common /sbridge/ ebr,d0cm,akcm,akth,akct,v1ss,v2ss,v3ss,ns,nss, + & nfree,iss(maxss) + common /links/ dhpb(maxdim),dhpb1(maxdim),forcon(maxdim), + & ihpb(maxdim),jhpb(maxdim),ibecarb(maxdim),nhpb ++======= + & forcon,weidis + integer ns,nss,nfree,iss,ihpb,jhpb,nhpb,link_start,link_end + common /sbridge/ ebr,d0cm,akcm,akth,akct,v1ss,v2ss,v3ss,ns,nss, + & nfree,iss(maxss) + common /links/ dhpb(maxdim),forcon(maxdim),ihpb(maxdim), + & jhpb(maxdim),nhpb ++>>>>>>> aebadf9023e437f497f92dfcf2303c16f60917c1 common /restraints/ weidis common /links_split/ link_start,link_end diff --cc source/cluster/wham/src/include_unres/COMMON.TORSION index 8a12451,55cc7f4..957dcff --- a/source/cluster/wham/src/include_unres/COMMON.TORSION +++ b/source/cluster/wham/src/include_unres/COMMON.TORSION @@@ -4,8 -4,8 +4,13 @@@ C Torsional constants of the rotation a common/torsion/v0(maxtor,maxtor),v1(maxterm,maxtor,maxtor), & v2(maxterm,maxtor,maxtor),vlor1(maxlor,maxtor,maxtor), & vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor), ++<<<<<<< HEAD + & itortyp(ntyp),ntortyp,nterm(maxtor,maxtor),nlor(maxtor,maxtor) + & ,nterm_old ++======= + & itortyp(ntyp),ntortyp,nterm(maxtor,maxtor), + & nlor(maxtor,maxtor),nterm_old ++>>>>>>> aebadf9023e437f497f92dfcf2303c16f60917c1 C 6/23/01 - constants for double torsionals double precision v1c,v1s,v2c,v2s integer ntermd_1,ntermd_2 diff --cc source/unres/src_MD/cinfo.f index 3438039,9b22a2e..b54ec8c --- a/source/unres/src_MD/cinfo.f +++ b/source/unres/src_MD/cinfo.f @@@ -1,25 -1,24 +1,42 @@@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C ++<<<<<<< HEAD +C 2 5 66 + subroutine cinfo + include 'COMMON.IOUNITS' + write(iout,*)'++++ Compile info ++++' + write(iout,*)'Version 2.5 build 66' + write(iout,*)'compiled Thu Jun 14 06:40:11 2012' + write(iout,*)'compiled by adam@matrix.chem.cornell.edu' ++======= + C 2 5 295 + subroutine cinfo + include 'COMMON.IOUNITS' + write(iout,*)'++++ Compile info ++++' + write(iout,*)'Version 2.5 build 295' + write(iout,*)'compiled Mon Jun 18 05:08:20 2012' + write(iout,*)'compiled by aks255@matrix.chem.cornell.edu' ++>>>>>>> aebadf9023e437f497f92dfcf2303c16f60917c1 write(iout,*)'OS name: Linux ' write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 ' write(iout,*)'OS version:', & ' #1 SMP Tue May 3 09:23:03 UTC 2011 ' write(iout,*)'flags:' ++<<<<<<< HEAD + write(iout,*)'FC = ifort' + write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include' ++======= + write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...' + write(iout,*)'FC= ifort' + write(iout,*)'OPT = -g -ip -w -CB ' + write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include ' ++>>>>>>> aebadf9023e437f497f92dfcf2303c16f60917c1 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,*)'FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include' write(iout,*)'FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...' - write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...' + write(iout,*)'CC = cc' + write(iout,*)'CFLAGS = -DLINUX -DPGI -c' + write(iout,*)'OPT = -O3 -ip -w' + write(iout,*)'LIBS = -Lxdrf -lxdrf' write(iout,*)'ARCH = LINUX' write(iout,*)'PP = /lib/cpp -P' write(iout,*)'object = unres.o arcos.o cartprint.o chainbuild...' diff --cc source/xdrfpdb/src/xdrf2ang.f index 5714f40,a24d75d..f1c8472 --- a/source/xdrfpdb/src/xdrf2ang.f +++ b/source/xdrfpdb/src/xdrf2ang.f @@@ -14,7 -14,7 +14,11 @@@ character*8 onethree,cfreq character*8 ucase external ucase ++<<<<<<< HEAD + logical oneletter,iblnk ++======= + logical oneletter, iblnk ++>>>>>>> aebadf9023e437f497f92dfcf2303c16f60917c1 integer rescode external rescode diff --cc source/xdrfpdb/src/xdrf2pdb-m.F index edbd0d8,a12edb8..1fbf5af --- a/source/xdrfpdb/src/xdrf2pdb-m.F +++ b/source/xdrfpdb/src/xdrf2pdb-m.F @@@ -10,10 -10,9 +10,14 @@@ character*3 sequenc(maxres) character*50 tytul character*8 onethree,cfreq,cntraj,citraj + character*3 licz character*8 ucase external ucase ++<<<<<<< HEAD + logical oneletter,iblnk ++======= + logical oneletter, iblnk ++>>>>>>> aebadf9023e437f497f92dfcf2303c16f60917c1 integer rescode external rescode