[e40e335] | 1 | # Makefile: smmp
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| 2 |
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| 3 | #.SILENT:
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| 4 |
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| 5 | %_p.o : %_p.f
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| 6 | $(MPIF90) $(F_FLAGS) $<
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| 7 |
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[4e219a3] | 8 | %_p.o : %_p.F
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| 9 | $(MPIF90) $(F_FLAGS) $<
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| 10 |
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[e40e335] | 11 | .SUFFIXES: .o .f
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| 12 | .f.o:
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| 13 | $(F90) $(F_FLAGS) $<
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| 14 |
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| 15 | .SUFFIXES: .o .f90
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| 16 | .f90.o:
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| 17 | $(F90) $(F_FLAGS) $<
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| 18 |
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| 19 | # ==================================== Variables for compiling and linking
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| 20 | # L_FLAGS=-g
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| 21 | # Linker flags
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| 22 | # Default flags, e.g., for gfortran, g77
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| 23 | L_FLAGS=-O2 -g
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| 24 |
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| 25 | # Flags for Intel's ifort
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| 26 | # L_FLAGS=-O3 -axW -g
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| 27 |
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| 28 | # FLAGS for Cray
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| 29 | # L_FLAGS=-fastsse -Mipa
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| 30 |
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| 31 | # Flags for xlf
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| 32 | # L_FLAGS=-O3 -qhot -q64 -qipa -qextname=flush
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| 33 |
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| 34 | # Optimized flag for gfortran on an i686 platform
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| 35 | # L_FLAGS=-fPIC -O3 -funroll-loops -mmmx -msse2 -msse -march=i686 -malign-double -fomit-frame-pointer
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| 36 |
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| 37 | # Compiler flags
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| 38 | # Default flags, e.g., for gfortran, g77
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| 39 | F_FLAGS=-c -O2 -g
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| 40 | # Flags for Intel's ifort
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[a52fb83] | 41 | # F_FLAGS=-c -O3 -axW -g
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[e40e335] | 42 | # Flags for debugging build
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| 43 | # F_FLAGS=-c -O0 -g
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| 44 | # FLAGS for Cray
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| 45 | # F_FLAGS=-c -fastsse -Mipa
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| 46 | # Flags for xlf
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| 47 | #F_FLAGS=-c -O3 -qhot -q64 -qipa -qextname=flush
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| 48 |
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| 49 | # Optimized flag for gfortran on an i686 platform
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| 50 | # F_FLAGS=-c -fPIC -O3 -funroll-loops -mmmx -msse2 -msse -march=i686 -malign-double -fomit-frame-pointer
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| 51 |
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| 52 | # Select your compiler
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| 53 | #F90=ifort
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| 54 | #F90=pgf90
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| 55 | #F90=xlf
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[4e219a3] | 56 | F90=gfortran
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[e40e335] | 57 | MPIF90=mpif90
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| 58 |
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| 59 |
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| 60 | # ______________________________________________ Name of program
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| 61 | PROG=smmp
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| 62 | # ______________________________________________ Objects
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| 63 | OBJ=redseq.o bldmol.o getmol.o redvar.o setvar.o \
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| 64 | difang.o setmvs.o mklist.o redstr.o dihedr.o enyflx.o addend.o opeflx.o opeshe.o minim.o minqsn.o\
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| 65 | contacts.o hbond.o helix.o anneal.o metropolis.o rgyr.o zimmer.o \
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| 66 | canon.o mulcan_par_mod.o outvar.o outpdb.o \
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| 67 | pdbread.o rmsdfun.o enyreg.o opereg.o mincjg.o cnteny.o \
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| 68 | init_energy.o init_molecule.o gradient.o energy.o \
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| 69 | regul.o nursvr.o twister.o eninteract.o bgs.o eyabgn.o enylun.o utilities.o\
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| 70 | partem_s.o esolan.o opesol.o
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| 71 | #_________Serial implementation of ECEPP/3 and solvent
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| 72 | SOBJ=enyshe.o enysol.o
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| 73 | #_________Parallel implementation of ECEPP/3 and solvent
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| 74 | POBJ=enyshe_p.o enysol_p.o partem_p.o
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| 75 |
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| 76 | FILES=metropolis.f energy.f enyflx.f enyreg.f enyshe.f enysol.f redseq.f bldmol.f \
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| 77 | getmol.f redvar.f setvar.f difang.f setmvs.f mklist.f redstr.f dihedr.f addend.f \
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| 78 | opeflx.f opeshe.f minim.f minqsn.f contacts.f hbond.f helix.f anneal.f rgyr.f \
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| 79 | zimmer.f canon.f outvar.f outpdb.f \
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| 80 | pdbread.f rmsdfun.f opereg.f mincjg.f cnteny.f init_energy.f init_molecule.f \
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| 81 | gradient.f regul.f nursvr.f twister.f eninteract.f bgs.f eyabgn.f enylun.f \
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| 82 | mulcan_par_mod.f90 esolan.f opesol.f
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| 83 | # partem_s.f
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| 84 |
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| 85 |
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| 86 | pyInterface=init_molecule init_energy mulcan_par mulcan_sim \
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| 87 | init_lund sgrnd energy helix zimmer rgyr rmsdfun \
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| 88 | anneal canon outpdb minim regul contacts interhbond hbond
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| 89 | # metropolis
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| 90 | # ============================================== Linking
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| 91 |
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| 92 | $(PROG): $(OBJ) $(SOBJ) main.o
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| 93 | $(F90) -o $(PROG) $(L_FLAGS) main.o $(OBJ) $(SOBJ)
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| 94 |
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| 95 | # Build parallel version of SMMP.
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| 96 | parallel: $(OBJ) $(POBJ) main_p.o
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| 97 | $(MPIF90) -o $(PROG) $(L_FLAGS) main_p.o $(OBJ) $(POBJ)
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| 98 |
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[4e219a3] | 99 | # Cross compile for BlueGene/L
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[e40e335] | 100 | bgl: BGL_L_FLAGS = -L$(BGLSYS)/lib -lmpich.rts -lfmpich.rts -lmsglayer.rts -lrts.rts -ldevices.rts -qextname=flush
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| 101 | bgl: F_FLAGS = -c -O5 -qhot -g -I$(BGLSYS)/include -L$(BGLSYS)/lib -qarch=440 -qtune=440 -qextname=flush
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| 102 | bgl: BGL_F90 = blrts_xlf
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| 103 | bgl: F90 = $(BGL_F90)
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| 104 | bgl: MPIF90 = $(BGL_F90)
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| 105 | bgl: CC = blrts_xlc
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| 106 | bgl: LIBSF_MPI=-lmpich.rts -lfmpich.rts -lmsglayer.rts -lrts.rts -ldevices.rts
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| 107 |
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| 108 | bgl: $(OBJ) $(POBJ) main_bgl_p.o
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| 109 | $(BGL_F90) -o $(PROG).rts $(BGL_L_FLAGS) main_bgl_p.o $(OBJ) $(POBJ) $(LIBSF_MPI)
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| 110 |
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[4e219a3] | 111 | # Cross compile for BlueGene/P
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| 112 | bgp: BGP_SYS = /bgsys/drivers/ppcfloor/comm
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| 113 | bgp: DIRCOMP = /opt/ibmcmp/xlf/bg/11.1/bin
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| 114 | bgp: BGP_L_FLAGS = -O3 -qhot -g -I$(BGP_SYS)/include -qarch=440 -qtune=440 -qextname=flush
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| 115 | bgp: F_FLAGS = -c -O3 -qhot -g -I$(BGP_SYS)/include -qarch=440 -qtune=440 -qextname=flush
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| 116 | bgp: BGP_F90 = bgxlf
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| 117 | bgp: F90 = $(BGP_F90)
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| 118 | bgp: MPIF90 = $(BGP_F90)
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| 119 | bgp: LIBS=-Wl,-allow-multiple-definition $(MASS) $(ESSL) -L$(BGP_SYS)/lib -lmpich.cnk -ldcmfcoll.cnk -ldcmf.cnk -L/bgsys/drivers/ppcfloor/runtime/SPI -lSPI.cna -lrt -lpthread
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| 120 |
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| 121 | bgp: $(OBJ) $(POBJ) main_p.o
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| 122 | $(BGP_F90) -o $(PROG).rts $(BGP_L_FLAGS) main_p.o $(OBJ) $(POBJ) $(LIBS)
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| 123 |
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[e40e335] | 124 | # Build the python bindings
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| 125 | pybind: $(FILES)
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| 126 | #./rmexclpoint.py $(FILES)
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| 127 | f2py -c -m smmp smmp.pyf $(FILES) --f90exec=$(F90) --f77exec=$(F90)
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| 128 | #./restoreexclpoint.py $(FILES)
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| 129 |
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| 130 | newpybind: $(FILES)
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| 131 | ./rmexclpoint.py $(FILES)
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| 132 | mv smmp.pyf smmp.pyf.bak
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| 133 | f2py -h smmp.pyf -m smmp only: ${pyInterface} : $(FILES)
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| 134 | ./restoreexclpoint.py $(FILES)
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| 135 |
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| 136 | doc:
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| 137 | $(MAKE) -w -C doc/
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| 138 | doxygen pySMMP.doxygen
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| 139 |
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| 140 | examples: $(PROG)
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| 141 | $(MAKE) -w -C EXAMPLES/
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| 142 |
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| 143 | # ______________________________________________ Dependancies
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| 144 | main.o: multicanonical.mod
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| 145 |
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| 146 | multicanonical.mod: mulcan_par_mod.f90
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| 147 | $(F90) $(F_FLAGS) mulcan_par_mod.f90
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| 148 |
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| 149 | # enyshe_p.o:
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| 150 | # $(MPIF90) $(F_FLAGS) enyshe_p.f
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| 151 | # enysol_p.o:
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| 152 | # $(MPIF90) $(F_FLAGS) enysol_p.f
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| 153 | # partem_p.o:
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| 154 | # $(MPIF90) $(F_FLAGS) partem_p.f
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| 155 | # main_p.o:
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| 156 | # $(MPIF90) $(F_FLAGS) main_p.f
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| 157 |
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| 158 | main.o redseq.o eyring.o bldmol.o getmol.o redvar.o setvar.o \
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| 159 | difang.o setmvs.o mklist.o redstr.o dihedr.o enyflx.o\
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| 160 | enyshe.o addend.o opeflx.o opeshe.o minim.o minqsn.o enysol.o esolan.o\
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| 161 | contacts.o hbond.o helix.o anneal.o metropolis.o rgyr.o zimmer.o\
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| 162 | pdbvars.o rmsdfun.o enyreg.o opereg.o cnteny.o opesol.o\
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| 163 | init_energy.o init_molecule.o gradient.o energy.o nursvr.o\
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| 164 | regul.o eninteract.o bgs.o eyabgn.o enylun.o \
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| 165 | canon.o mulcan_par.o mulcan_sim.o outvar.o outpdb.o partem_s.o: INCL.H
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| 166 |
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| 167 | pdbread.o enyreg.o opereg.o init_molecule.o regul.o: INCP.H
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| 168 |
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| 169 | .PHONY: clean, restore, doc
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| 170 | clean:
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| 171 | $(MAKE) -w -C EXAMPLES/ clean
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| 172 | rm -f smmp core* *.o *~ *.mod
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| 173 | restore:
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| 174 | ./restoreexclpoint.py $(FILES)
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| 175 |
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| 176 | # end
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