fix of xdrf2ang

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index 568af70..38add7b 100644 (file)
--- 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 (file)
--- 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