diff --git a/xce/lib/XChemRefine.py b/xce/lib/XChemRefine.py index 92850c24..1b54d470 100755 --- a/xce/lib/XChemRefine.py +++ b/xce/lib/XChemRefine.py @@ -1081,14 +1081,22 @@ def RunRefmac( + "\n" + findTLS + "refmac5 " - + RefmacParams["HKLIN"] + " " - + RefmacParams["HKLOUT"] + " " - + RefmacParams["XYZIN"] + " " - + RefmacParams["XYZOUT"] + " " - + RefmacParams["LIBIN"] + " " - + RefmacParams["LIBOUT"] + " " - + RefmacParams["TLSIN"] + " " - + RefmacParams["TLSOUT"] + " " + + RefmacParams["HKLIN"] + + " " + + RefmacParams["HKLOUT"] + + " " + + RefmacParams["XYZIN"] + + " " + + RefmacParams["XYZOUT"] + + " " + + RefmacParams["LIBIN"] + + " " + + RefmacParams["LIBOUT"] + + " " + + RefmacParams["TLSIN"] + + " " + + RefmacParams["TLSOUT"] + + " " + "<< EOF > refmac.log\n" + "make -hydrogen ALL" + "-hout NO " @@ -1107,7 +1115,8 @@ def RunRefmac( + "ncyc " + RefmacParams["NCYCLES"] + "scal -type SIMP -LSSC -ANISO -EXPE\n" - + weight + "solvent YES\n" + + weight + + "solvent YES\n" + "monitor MEDIUM -torsion 10.0 -distance 10.0 -angle 10.0 -plane 10.0 " + "-chiral 10.0 -bfactor 10.0 -bsphere 10.0 -rbond 10.0 -ncsr 10.0\n" + "labin FP=F SIGFP=SIGF FREE=FreeR_flag\n" @@ -1115,7 +1124,8 @@ def RunRefmac( + "FOM=FOM\n" + RefmacParams["TLSADD"] + "\n" - + "DNAME " + self.xtalID + + "DNAME " + + self.xtalID + "\n" + "END\n" + "EOF\n" @@ -1153,7 +1163,8 @@ def RunRefmac( + self.ProjectPath + "/" + self.xtalID - + "/Refine_" + Serial + + "/Refine_" + + Serial + "\n" + spider_plot + "\n"