From: Dawid Jagiela Date: Mon, 11 Jun 2012 11:56:31 +0000 (+0200) Subject: fix of xdrf2ang X-Git-Tag: v.3.2~87 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=7066d6d51c145a59c566196d2e5645c4d001a8f5 fix of xdrf2ang --- diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt index 568af70..38add7b 100644 --- a/source/unres/src_MD/CMakeLists.txt +++ b/source/unres/src_MD/CMakeLists.txt @@ -337,7 +337,7 @@ FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp "ala10 unblocked -SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT +SEED=-1111333 MD ONE_LETTER rescale_mode=2 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 & reset_moment=1000 reset_vel=1000 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & diff --git a/source/xdrfpdb/src/xdrf2ang.f b/source/xdrfpdb/src/xdrf2ang.f index dbd5852..42f62a4 100644 --- a/source/xdrfpdb/src/xdrf2ang.f +++ b/source/xdrfpdb/src/xdrf2ang.f @@ -14,7 +14,7 @@ character*8 onethree,cfreq character*8 ucase external ucase - logical oneletter + logical oneletter, iblnk integer rescode external rescode @@ -47,8 +47,8 @@ 10 continue nres=i i=0 -c do while (.not.iblnk(sequenc(i+1)(1:1))) - do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0) ) + do while (.not.iblnk(sequenc(i+1)(1:1))) +c do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0) ) i=i+1 enddo nres=i