1 # Set of programs to convert UNRES xdrf format (compressed Cartesian coordinates) to PDF
2 # or raw-Cartesian format (*.x) or to extract backbone angular coordinates (*.ang)
3 # The pdb files can be constructed from canonical or MREMD trajectories.
5 # The xdrf library is required
9 # xdrf2pdb : converts a single cx trajectory file to PDB format
10 # xdrf2x : converts a single cx trajectory file to raw-coordinate (x) format
11 # xdrf2ang : extracts backbone angles from a cx trajectory file
12 # xdrf2pdb-m : converts a selected trajectory of a MREMD run dumpend into a cx file to PDB format
14 # xdrf2pdb1 : converts conformation(s) selected from a wham post-processing run into PDB format
15 # xdrf2x1 : converts conformation(s) selected from a wham post-processing run into raw (x) format.
20 INSTALL_DIR = /users/software/mpich2-1.4.1p1_intel
21 #FC= ${INSTALL_DIR}/bin/mpif90
27 FFLAGS = -fpp -c ${OPT}
29 CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DSPLITELE -DPROCOR -DNEWUNRES -DXDRFPDB -CB -g
32 M4FILE = underscore.m4
36 ${FC} ${FFLAGS} ${CPPFLAGS} $*.F90
38 ${FC} ${FFLAGS} ${CPPFLAGS} $*.f90
40 ${CC} -c ${CPPFLAGS} $*.c
42 DATA_FILE= ../unres/data
44 data = names.o io_units.o compare_data.o energy_data.o geometry_data.o MD_data.o
45 data2 = names.o energy_data.o geometry_data.o
47 xdrf2pdb: ${data} io_base.o xdrf2pdb.o xdrf/libxdrf.a
48 ${FC} -Bstatic -o ${BINDIR}/xdrf2pdb-mult ${data} io_base.o xdrf2pdb.o xdrf/libxdrf.a
50 #xdrf2pdb1: xdrf2pdb1.o geomout.o misc.o rescode.o nazwy.o xdrf/libxdrf.a
51 # ${FC} -Bstatic -o ${BINDIR}/xdrf2pdb1-mult xdrf2pdb1.o geomout.o rescode.o misc.o nazwy.o xdrf/libxdrf.a
53 xdrf2pdb-m: ${data} io_base.o xdrf2pdb-m.o xdrf/libxdrf.a
54 ${FC} -Bstatic -o ${BINDIR}/xdrf2pdb-m-mult ${data} io_base.o xdrf2pdb-m.o xdrf/libxdrf.a
56 xdrf2x: ${data2} xdrf2x.o xdrf/libxdrf.a
57 ${FC} -o ${BINDIR}/xdrf2x-mult ${data2} xdrf2x.o xdrf/libxdrf.a
59 #xdrf2x1: xdrf2x1.o xdrf/libxdrf.a
60 # ${FC} -o xdrf2x1-mult xdrf2x1.o xdrf/libxdrf.a
69 names.o: ${DATA_FILE}/names.F90
70 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/names.F90
72 io_units.o: ${DATA_FILE}/io_units.F90
73 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/io_units.F90
75 compare_data.o: ${DATA_FILE}/compare_data.F90
76 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/compare_data.F90
78 energy_data.o: ${DATA_FILE}/energy_data.F90
79 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/energy_data.F90
81 geometry_data.o: ${DATA_FILE}/geometry_data.F90
82 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/geometry_data.F90
84 MD_data.o: ${DATA_FILE}/MD_data.F90
85 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/MD_data.F90
87 io_base.o: ../unres/io_base.F90
88 ${FC} ${FFLAGS} ${CPPFLAGS} ../unres/io_base.F90
89 geometry.o: ../unres/geometry.F90
90 ${FC} ${FFLAGS} ${CPPFLAGS} ../unres/geometry.F90