jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
lammps/tools/swig/run_tcl_example.sh.in

124 lines
4.1 KiB
Bash
Raw Normal View History

add some minimal usage examples
2020-10-18 12:45:21 +08:00
#!/bin/sh
add check that that extension module is compiled before running example scripts
2020-10-21 06:29:43 +08:00
if [ ! -f tcllammps.so ]
then \
echo "Need to compile 'tcllammps.so' first for this script to work"
exit 1
fi
add some minimal usage examples
2020-10-18 12:45:21 +08:00
cat > example.tcl <<EOF
load ./tcllammps.so
dmonstrate data access functions
2020-10-21 03:57:02 +08:00
set osinfo [lammps_get_os_info 512]
puts "[lindex \$osinfo 0] [lindex \$osinfo 1]"
add some minimal usage examples
2020-10-18 12:45:21 +08:00
set lmp [lammps_open_no_mpi 0 NULL NULL ]
set ver [lammps_version \$lmp]
dmonstrate data access functions
2020-10-21 03:57:02 +08:00
set npair_styles [lammps_style_count \$lmp "pair"]
puts "LAMMPS includes \$npair_styles pair styles"
for {set i 0} {\$i < 10} {incr i} {
set style [lammps_style_name \$lmp "pair" \$i 128]
if {[lindex \$style 0]} {puts "Style \$i: [lindex \$style 1]"}
}
expand examples to include some LAMMPS commands
2020-10-18 13:06:34 +08:00
lammps_command \$lmp "units real"
lammps_command \$lmp "lattice fcc 2.5"
lammps_command \$lmp "region box block -5 5 -5 5 -5 5"
lammps_command \$lmp "create_box 1 box"
lammps_command \$lmp "create_atoms 1 box"
dmonstrate data access functions
2020-10-21 03:57:02 +08:00
set boxlo_p [new_double_1d 3]
set boxhi_p [new_double_1d 3]
set xy_p [new_double_p]
set yz_p [new_double_p]
set xz_p [new_double_p]
set pflags_p [new_int_1d 3]
set boxflag_p [new_int_p]
lammps_extract_box \$lmp \$boxlo_p \$boxhi_p \$xy_p \$yz_p \$xz_p \$pflags_p \$boxflag_p
puts [format "boxlo: %g %g %g" [double_1d_getitem \$boxlo_p 0] [double_1d_getitem \$boxlo_p 1] [double_1d_getitem \$boxlo_p 2]]
puts [format "boxhi: %g %g %g" [double_1d_getitem \$boxhi_p 0] [double_1d_getitem \$boxhi_p 1] [double_1d_getitem \$boxhi_p 2]]
puts [format "xy/yz/xz: %g %g %g" [double_p_value \$xy_p] [double_p_value \$yz_p] [double_p_value \$xz_p]]
puts [format "periodicity: %d %d %d" [int_1d_getitem \$pflags_p 0] [int_1d_getitem \$pflags_p 1] [int_1d_getitem \$pflags_p 2]]
puts [format "boxflag: %d" [int_p_value \$boxflag_p]]
delete_double_1d \$boxlo_p
delete_double_1d \$boxhi_p
delete_int_1d \$pflags_p
delete_double_p \$xy_p
delete_double_p \$yz_p
delete_double_p \$xz_p
delete_int_p \$boxflag_p
make names of custom data functions consistent
2020-10-19 13:00:31 +08:00
set dt [double_p_value [void_p_to_double_p [lammps_extract_global \$lmp dt]]]
add some minimal usage examples
2020-10-18 12:45:21 +08:00
puts "LAMMPS version \$ver"
expand examples to include some LAMMPS commands
2020-10-18 13:06:34 +08:00
puts [format "Number of created atoms: %g" [lammps_get_natoms \$lmp]]
add some support functions to cast pointers and get values from pointers
2020-10-19 00:40:17 +08:00
puts "Current size of timestep: \$dt"
add some minimal usage examples
2020-10-18 12:45:21 +08:00
lammps_close \$lmp
EOF
improve portability for building SWIG Tcl wrappers
2020-10-22 02:06:25 +08:00
@TCL_TCLSH@ example.tcl
add support to also build an extended tcl shell as opposed to dynamically loading the extension
2020-10-21 06:29:16 +08:00
# now try again with static extended shell
echo '====================================================================='
if [ ! -f tcllmpsh ]
then \
echo "Need to compile 'tcllmpsh' first for this script to work"
exit 1
fi
cat > example.tcllmp <<EOF
set osinfo [lammps_get_os_info 512]
puts "[lindex \$osinfo 0] [lindex \$osinfo 1]"
set lmp [lammps_open_no_mpi 0 NULL NULL ]
set ver [lammps_version \$lmp]
set npair_styles [lammps_style_count \$lmp "pair"]
puts "LAMMPS includes \$npair_styles pair styles"
for {set i 0} {\$i < 10} {incr i} {
set style [lammps_style_name \$lmp "pair" \$i 128]
if {[lindex \$style 0]} {puts "Style \$i: [lindex \$style 1]"}
}
lammps_command \$lmp "units real"
lammps_command \$lmp "lattice fcc 2.5"
lammps_command \$lmp "region box block -5 5 -5 5 -5 5"
lammps_command \$lmp "create_box 1 box"
lammps_command \$lmp "create_atoms 1 box"
set boxlo_p [new_double_1d 3]
set boxhi_p [new_double_1d 3]
set xy_p [new_double_p]
set yz_p [new_double_p]
set xz_p [new_double_p]
set pflags_p [new_int_1d 3]
set boxflag_p [new_int_p]
lammps_extract_box \$lmp \$boxlo_p \$boxhi_p \$xy_p \$yz_p \$xz_p \$pflags_p \$boxflag_p
puts [format "boxlo: %g %g %g" [double_1d_getitem \$boxlo_p 0] [double_1d_getitem \$boxlo_p 1] [double_1d_getitem \$boxlo_p 2]]
puts [format "boxhi: %g %g %g" [double_1d_getitem \$boxhi_p 0] [double_1d_getitem \$boxhi_p 1] [double_1d_getitem \$boxhi_p 2]]
puts [format "xy/yz/xz: %g %g %g" [double_p_value \$xy_p] [double_p_value \$yz_p] [double_p_value \$xz_p]]
puts [format "periodicity: %d %d %d" [int_1d_getitem \$pflags_p 0] [int_1d_getitem \$pflags_p 1] [int_1d_getitem \$pflags_p 2]]
puts [format "boxflag: %d" [int_p_value \$boxflag_p]]
delete_double_1d \$boxlo_p
delete_double_1d \$boxhi_p
delete_int_1d \$pflags_p
delete_double_p \$xy_p
delete_double_p \$yz_p
delete_double_p \$xz_p
delete_int_p \$boxflag_p
set dt [double_p_value [void_p_to_double_p [lammps_extract_global \$lmp dt]]]
puts "LAMMPS version \$ver"
puts [format "Number of created atoms: %g" [lammps_get_natoms \$lmp]]
puts "Current size of timestep: \$dt"
lammps_close \$lmp
EOF
${PWD}/tcllmpsh example.tcllmp