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