fix: Fortran engine use_marker/alpha header passthrough + case04 Moon orbit fix
- engines/fortran/main.f90: - 新增 use_marker 和 alpha_str 的读取、传递、写入 display.txt header - 新增 json_get_alpha 函数兼容 JSON 单值或 6 元数组 - engines/release/: 引擎校准缓存 & fortran.json 参数 - examples/case04/: 修正月球位置 (11.5→10.5) 和速度 (526→647), 地月距缩至希尔半径以内 (0.5 < 1.0), 新增希尔半径验证说明 - examples/Readme.html: case04/case09 描述更新
This commit is contained in:
@@ -21,6 +21,8 @@ program dynamics_f90
|
||||
integer :: driving_force
|
||||
double precision :: gravity_strength
|
||||
character(len=32) :: method
|
||||
integer :: use_marker
|
||||
character(len=512) :: alpha_str
|
||||
double precision :: t0, t1, elapsed, tw
|
||||
|
||||
! 原子数据
|
||||
@@ -71,7 +73,8 @@ program dynamics_f90
|
||||
! 读取 param.json
|
||||
call read_params(param_path, box_a, NT, DT, NSTEP, warmup_steps, method, G, B, &
|
||||
gravity_field, gravity_interaction, &
|
||||
elastic_force, damping_force, gravity_strength, driving_force)
|
||||
elastic_force, damping_force, gravity_strength, driving_force, &
|
||||
use_marker, alpha_str)
|
||||
|
||||
! 读取 coord.txt
|
||||
call read_coord(input_dir, n_atoms, atom_ids, masses, radii, pos_0, vel_0, fixed)
|
||||
@@ -201,7 +204,8 @@ program dynamics_f90
|
||||
traj_x, traj_y, traj_z, traj_vx, traj_vy, traj_vz, &
|
||||
NT, DT, NSTEP, warmup_steps, method, G, B, &
|
||||
n_bonds, gravity_field, elastic_force, damping_force, &
|
||||
driving_force, box_a, gravity_strength)
|
||||
driving_force, box_a, gravity_strength, &
|
||||
use_marker, alpha_str)
|
||||
|
||||
call cpu_time(t1)
|
||||
elapsed = t1 - t0
|
||||
@@ -228,15 +232,17 @@ contains
|
||||
! ========================================================================
|
||||
subroutine read_params(path, box_a, NT, DT, NSTEP, warmup_steps, method, G, B, &
|
||||
gravity_field, gravity_interaction, &
|
||||
elastic_force, damping_force, gravity_strength, driving_force)
|
||||
elastic_force, damping_force, gravity_strength, driving_force, &
|
||||
use_marker, alpha_str)
|
||||
character(len=*), intent(in) :: path
|
||||
double precision, intent(out) :: box_a, DT, G(3), B(3), gravity_strength
|
||||
integer, intent(out) :: NT, NSTEP, warmup_steps
|
||||
integer, intent(out) :: gravity_field, gravity_interaction, elastic_force, damping_force, driving_force
|
||||
character(len=*), intent(out) :: method
|
||||
integer, intent(out) :: use_marker
|
||||
character(len=*), intent(out) :: method, alpha_str
|
||||
character(len=8096) :: buf
|
||||
character(len=256) :: line
|
||||
integer :: u, ios
|
||||
integer :: u, ios, i
|
||||
|
||||
box_a = 10.0d0; NT = 10000; DT = 0.001d0; NSTEP = 100; warmup_steps = 0
|
||||
method = 'leapfrog'
|
||||
@@ -244,6 +250,8 @@ subroutine read_params(path, box_a, NT, DT, NSTEP, warmup_steps, method, G, B, &
|
||||
gravity_field = 1; gravity_interaction = 0
|
||||
elastic_force = 1; damping_force = 0; gravity_strength = 1.0d0
|
||||
driving_force = 0
|
||||
use_marker = 0
|
||||
alpha_str = '0.2'
|
||||
|
||||
open(newunit=u, file=trim(path), status='old', action='read', iostat=ios)
|
||||
if (ios /= 0) then
|
||||
@@ -274,6 +282,8 @@ subroutine read_params(path, box_a, NT, DT, NSTEP, warmup_steps, method, G, B, &
|
||||
damping_force = json_get_int(buf, 'damping_force', 0)
|
||||
gravity_strength = json_get_double(buf, 'gravity_strength', 1.0d0)
|
||||
driving_force = json_get_int(buf, 'driving_force', 0)
|
||||
use_marker = json_get_int(buf, 'use_marker', 0)
|
||||
call json_get_alpha(buf, 'alpha', alpha_str)
|
||||
end subroutine read_params
|
||||
|
||||
! ========================================================================
|
||||
@@ -323,6 +333,55 @@ subroutine json_get_double3(buf, key, vals)
|
||||
end do
|
||||
end subroutine json_get_double3
|
||||
|
||||
! 读取 alpha：兼容单值 (0.2) 或 6 元数组 [0.0,0.0,0.0,0.0,0.0,0.0]
|
||||
! 输出为逗号分隔字符串，与 draw.py 的解析格式一致
|
||||
subroutine json_get_alpha(buf, key, val)
|
||||
character(len=*), intent(in) :: buf, key
|
||||
character(len=*), intent(out) :: val
|
||||
double precision :: d6(6)
|
||||
integer :: p, i, ios
|
||||
character(len=32) :: tmp
|
||||
val = '0.2'
|
||||
p = index(buf, '"' // key // '"')
|
||||
if (p == 0) return
|
||||
p = index(buf(p:), ':') + p
|
||||
! skip whitespace
|
||||
do while (p <= len(buf) .and. (buf(p:p) == ':' .or. buf(p:p) == ' ' &
|
||||
.or. buf(p:p) == char(9) .or. buf(p:p) == char(10)))
|
||||
p = p + 1
|
||||
end do
|
||||
if (buf(p:p) == '[') then
|
||||
! 6 元数组
|
||||
d6 = 0.2d0
|
||||
p = p + 1
|
||||
do i = 1, 6
|
||||
do while (p <= len(buf) .and. (buf(p:p) == ' ' .or. buf(p:p) == ',' &
|
||||
.or. buf(p:p) == char(9) .or. buf(p:p) == char(10)))
|
||||
p = p + 1
|
||||
end do
|
||||
if (p > len(buf) .or. buf(p:p) == ']') exit
|
||||
read(buf(p:), *, iostat=ios) d6(i)
|
||||
if (ios /= 0) exit
|
||||
do while (p <= len(buf) .and. buf(p:p) /= ',' .and. buf(p:p) /= ']')
|
||||
p = p + 1
|
||||
end do
|
||||
end do
|
||||
val = ''
|
||||
do i = 1, 6
|
||||
write(tmp, '(f0.6)') d6(i)
|
||||
if (i > 1) val = trim(val) // ','
|
||||
val = trim(val) // trim(tmp)
|
||||
end do
|
||||
else
|
||||
! 单值标量
|
||||
read(buf(p:), *, iostat=ios) d6(1)
|
||||
if (ios == 0) then
|
||||
write(tmp, '(f0.6)') d6(1)
|
||||
val = trim(tmp)
|
||||
end if
|
||||
end if
|
||||
end subroutine json_get_alpha
|
||||
|
||||
! 从 JSON 中读取字符串值
|
||||
subroutine json_get_string(buf, key, val)
|
||||
character(len=*), intent(in) :: buf, key
|
||||
@@ -999,10 +1058,12 @@ subroutine write_display_txt(outdir, n_frames, nat, aid, &
|
||||
tx, ty, tz, tvx, tvy, tvz, &
|
||||
NT, DT, NSTEP, warmup, method, G, B, &
|
||||
nb, gravity_field, elastic_force, damping_force, &
|
||||
driving_force, box_a, gravity_strength)
|
||||
character(len=*), intent(in) :: outdir, method
|
||||
driving_force, box_a, gravity_strength, &
|
||||
use_marker, alpha_str)
|
||||
character(len=*), intent(in) :: outdir, method, alpha_str
|
||||
integer, intent(in) :: n_frames, nat, NT, NSTEP, warmup, nb
|
||||
integer, intent(in) :: gravity_field, elastic_force, damping_force, driving_force
|
||||
integer, intent(in) :: use_marker
|
||||
integer, intent(in) :: aid(nat)
|
||||
double precision, intent(in) :: tx(n_frames, nat), ty(n_frames, nat), tz(n_frames, nat)
|
||||
double precision, intent(in) :: tvx(n_frames, nat), tvy(n_frames, nat), tvz(n_frames, nat)
|
||||
@@ -1051,6 +1112,8 @@ subroutine write_display_txt(outdir, n_frames, nat, aid, &
|
||||
write(buf, '("Y_MAX: ", g0)') box_a; write(u, '(a)') trim(buf)
|
||||
write(buf, '("Z_MIN: ", g0)') -box_a; write(u, '(a)') trim(buf)
|
||||
write(buf, '("Z_MAX: ", g0)') box_a; write(u, '(a)') trim(buf)
|
||||
write(u, '("use_marker: ", i0)') use_marker
|
||||
write(u, '("alpha: ", a)') trim(alpha_str)
|
||||
|
||||
! ── frame data ────────────────────────────────────────────────────────
|
||||
do f = 1, n_frames
|
||||
|
||||
Reference in New Issue
Block a user