3D-2PT/makefile at main · HeydenLabASU/3D-2PT · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
COMP=gcc
flags=-lm -O3 -w
FT=-lfftw3f
OMP=-fopenmp
DEPS=lib/fatal.o \
lib/geo.o \
lib/GMXtrrio.o \
lib/io.o \
lib/alloc.o \
lib/top.o \
lib/select.o \
lib/grps.o \
lib/job.o \
lib/align.o \
lib/qsort.o \
lib/mol.o

$(shell   mkdir -p bin)
$(shell   mkdir -p lib)
$(shell   chmod +x test-system/*.sh)
$(shell   chmod +x test-system/3D-2PT-files/*.sh)

all: gmxtop gmxtop-2 psf psf2 psf3 topsf dens3D water3D water3D_noRot water3D_noRot_cryst pot3D pot3D_cryst pot3D_voxAlign pot3D-wsScale pot3D-scH pot3D-OPLS pot3D-OPLS_cryst trans-vdos2entropy rot-vdos2entropy add_cubes averCubefiles weightedAverCubeFiles average process-cube

gmxtop: ${DEPS} src/core/gmxtop.c
	${COMP} ${DEPS} src/core/gmxtop.c -o bin/gmxtop.exe ${flags}

gmxtop-2: ${DEPS} src/core/gmxtop-2.c
	${COMP} ${DEPS} src/core/gmxtop-2.c -o bin/gmxtop-2.exe ${flags}

psf: ${DEPS} src/core/psf.c
	${COMP} ${DEPS} src/core/psf.c -o bin/psf.exe ${flags}

psf2: ${DEPS} src/core/psf2.c
	${COMP} ${DEPS} src/core/psf2.c -o bin/psf2.exe ${flags}

psf3: ${DEPS} src/core/psf3.c
	${COMP} ${DEPS} src/core/psf3.c -o bin/psf3.exe ${flags}

topsf: ${DEPS} src/core/topsf.c
	${COMP} ${DEPS} src/core/topsf.c -o bin/topsf.exe ${flags}

dens3D: ${DEPS} src/dens3D/dens3D.c
	${COMP} ${DEPS} src/dens3D/dens3D.c -o bin/dens3D.exe ${flags}

water3D: ${DEPS} src/water3D/water3D.c
	${COMP} ${DEPS} src/water3D/water3D.c -o bin/water3D.exe ${flags} ${OMP} ${FT}

water3D_noRot: ${DEPS} src/water3D/water3D_noRot.c
	${COMP} ${DEPS} src/water3D/water3D_noRot.c -o bin/water3D_noRot.exe ${flags} ${OMP} ${FT}

water3D_noRot_cryst: ${DEPS} src/water3D/water3D_noRot_cryst.c
	${COMP} ${DEPS} src/water3D/water3D_noRot_cryst.c -o bin/water3D_noRot_cryst.exe ${flags} ${OMP} ${FT}

pot3D: ${DEPS} src/pot3D/pot3D.c
	${COMP} ${DEPS} src/pot3D/pot3D.c -o bin/pot3D.exe ${flags} ${OMP}

pot3D_cryst: ${DEPS} src/pot3D/pot3D_cryst.c
	${COMP} ${DEPS} src/pot3D/pot3D_cryst.c -o bin/pot3D_cryst.exe ${flags} ${OMP}

pot3D_voxAlign: ${DEPS} src/pot3D/pot3D_voxAlign.c
	${COMP} ${DEPS} src/pot3D/pot3D_voxAlign.c -o bin/pot3D_voxAlign.exe ${flags} ${OMP}

pot3D-wsScale: ${DEPS} src/pot3D/pot3D-wsScale.c
	${COMP} ${DEPS} src/pot3D/pot3D-wsScale.c -o bin/pot3D-wsScale.exe ${flags} ${OMP}

pot3D-scH: ${DEPS} src/pot3D/pot3D-scH.c
	${COMP} ${DEPS} src/pot3D/pot3D-scH.c -o bin/pot3D-scH.exe ${flags} ${OMP}

pot3D-OPLS: ${DEPS} src/pot3D/pot3D-OPLS.c
	${COMP} ${DEPS} src/pot3D/pot3D-OPLS.c -o bin/pot3D-OPLS.exe ${flags} ${OMP}

pot3D-OPLS_cryst: ${DEPS} src/pot3D/pot3D-OPLS_cryst.c
	${COMP} ${DEPS} src/pot3D/pot3D-OPLS_cryst.c -o bin/pot3D-OPLS_cryst.exe ${flags} ${OMP}

trans-vdos2entropy: src/post-process/trans-vdos2entropy_lowMem.c
	${COMP} src/post-process/trans-vdos2entropy_lowMem.c -o bin/trans-vdos2entropy_lowMem.exe ${flags}

rot-vdos2entropy: src/post-process/rot-vdos2entropy_lowMem.c
	${COMP} src/post-process/rot-vdos2entropy_lowMem.c -o bin/rot-vdos2entropy_lowMem.exe ${flags}

add_cubes: src/post-process/add_cubes.c
	${COMP} src/post-process/add_cubes.c -o bin/add_cubes.exe ${flags}

averCubefiles: src/post-process/averCubefiles.c
	${COMP} src/post-process/averCubefiles.c -o bin/averCubefiles.exe ${flags}

weightedAverCubeFiles: src/post-process/weightedAverCubeFiles.c
	${COMP} src/post-process/weightedAverCubeFiles.c -o bin/weightedAverCubeFiles.exe ${flags}

average: ${DEPS} src/post-process/average.c
	${COMP} ${DEPS} src/post-process/average.c -o bin/average.exe ${flags}

process-cube: src/post-process/process-cube.c
	${COMP} src/post-process/process-cube.c -o bin/process-cube.exe ${flags}

#dependencies
lib/fatal.o: src/core/fatal.c
	${COMP} -c src/core/fatal.c -o lib/fatal.o

lib/geo.o: src/core/geo.c
	${COMP} -c src/core/geo.c -o lib/geo.o

lib/GMXtrrio.o: src/core/GMXtrrio.c
	${COMP} -c src/core/GMXtrrio.c -o lib/GMXtrrio.o

lib/io.o: src/core/io.c
	${COMP} -c src/core/io.c -o lib/io.o

lib/alloc.o: src/core/alloc.c
	${COMP} -c src/core/alloc.c -o lib/alloc.o

lib/top.o: src/core/top.c
	${COMP} -c src/core/top.c -o lib/top.o

lib/select.o: src/core/select.c
	${COMP} -c src/core/select.c -o lib/select.o

lib/grps.o: src/core/grps.c
	${COMP} -c src/core/grps.c -o lib/grps.o

lib/job.o: src/core/job.c
	${COMP} -c src/core/job.c -o lib/job.o

lib/align.o: src/core/align.c
	${COMP} -c src/core/align.c -o lib/align.o

lib/qsort.o: src/core/qsort.c
	${COMP} -c src/core/qsort.c -o lib/qsort.o

lib/mol.o: src/core/mol.c
	${COMP} -c src/core/mol.c -o lib/mol.o