Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Drr fmt and regtest precision #998

Merged
merged 7 commits into from
Nov 30, 2023
+65,238 −65,229
Merged

Drr fmt and regtest precision #998

Changes from all commits
Commits
Show all changes
7 commits
Select commit Hold shift + click to select a range
b183bb1
drr fmt
carlocamilloni Nov 30, 2023
a3a2b01
drr: improved writing with format
carlocamilloni Nov 30, 2023
0426b21
reduced precision of drr regtests and added FMT
carlocamilloni Nov 30, 2023
0d5a744
regtest reset
carlocamilloni Nov 30, 2023
802c49d
regtest reset
carlocamilloni Nov 30, 2023
8aed30e
reset
carlocamilloni Nov 30, 2023
e3c67d9
reset
carlocamilloni Nov 30, 2023
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 1 addition & 1 deletion regtest/drr/rt-divergence/config
View file
Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
type=plumed
plumed_needs=boost_serialization
plumed_modules=drr
arg="drr_tool --divergence eabf2dpbc.drrstate"
arg="drr_tool --divergence eabf2dpbc.drrstate --dump-fmt %.6f"
64,800 changes: 32,400 additions & 32,400 deletions regtest/drr/rt-divergence/eabf2dpbc.abf.div.reference
View file

Large diffs are not rendered by default.

64,800 changes: 32,400 additions & 32,400 deletions regtest/drr/rt-divergence/eabf2dpbc.czar.div.reference
View file

Large diffs are not rendered by default.

50 changes: 25 additions & 25 deletions regtest/drr/rt-eabf-zgrid/eabf.UI.count.reference
View file
Original file line number Diff line number Diff line change
@@ -2,34 +2,34 @@
# -3.14159265358979312 1.25663706143591725 5 0
# -3.14159265358979312 1.25663706143591725 5 0

-2.513274123 -2.513274123 5
-2.513274123 -1.256637061 0
-2.513274123 0.000000000 0
-2.513274123 1.256637061 0
-2.513274123 2.513274123 2
-2.513274 -2.513274 5
-2.513274 -1.256637 0
-2.513274 0.000000 0
-2.513274 1.256637 0
-2.513274 2.513274 2

-1.256637061 -2.513274123 0
-1.256637061 -1.256637061 0
-1.256637061 0.000000000 0
-1.256637061 1.256637061 0
-1.256637061 2.513274123 0
-1.256637 -2.513274 0
-1.256637 -1.256637 0
-1.256637 0.000000 0
-1.256637 1.256637 0
-1.256637 2.513274 0

0.000000000 -2.513274123 0
0.000000000 -1.256637061 0
0.000000000 0.000000000 0
0.000000000 1.256637061 0
0.000000000 2.513274123 0
0.000000 -2.513274 0
0.000000 -1.256637 0
0.000000 0.000000 0
0.000000 1.256637 0
0.000000 2.513274 0

1.256637061 -2.513274123 0
1.256637061 -1.256637061 0
1.256637061 0.000000000 0
1.256637061 1.256637061 0
1.256637061 2.513274123 0
1.256637 -2.513274 0
1.256637 -1.256637 0
1.256637 0.000000 0
1.256637 1.256637 0
1.256637 2.513274 0

2.513274123 -2.513274123 2
2.513274123 -1.256637061 0
2.513274123 0.000000000 0
2.513274123 1.256637061 0
2.513274123 2.513274123 1
2.513274 -2.513274 2
2.513274 -1.256637 0
2.513274 0.000000 0
2.513274 1.256637 0
2.513274 2.513274 1


50 changes: 25 additions & 25 deletions regtest/drr/rt-eabf-zgrid/eabf.UI.grad.reference
View file
Original file line number Diff line number Diff line change
@@ -2,34 +2,34 @@
# -3.14159265358979312 1.25663706143591725 5 0
# -3.14159265358979312 1.25663706143591725 5 0

-2.513274123 -2.513274123 3430.119937930 674.063968652
-2.513274123 -1.256637061 0.000000000 0.000000000
-2.513274123 0.000000000 0.000000000 0.000000000
-2.513274123 1.256637061 0.000000000 0.000000000
-2.513274123 2.513274123 37196.061563464 -2040.767775867
-2.513274 -2.513274 3430.119938 674.063969
-2.513274 -1.256637 0.000000 0.000000
-2.513274 0.000000 0.000000 0.000000
-2.513274 1.256637 0.000000 0.000000
-2.513274 2.513274 37196.061563 -2040.767776

-1.256637061 -2.513274123 0.000000000 0.000000000
-1.256637061 -1.256637061 0.000000000 0.000000000
-1.256637061 0.000000000 0.000000000 0.000000000
-1.256637061 1.256637061 0.000000000 0.000000000
-1.256637061 2.513274123 0.000000000 0.000000000
-1.256637 -2.513274 0.000000 0.000000
-1.256637 -1.256637 0.000000 0.000000
-1.256637 0.000000 0.000000 0.000000
-1.256637 1.256637 0.000000 0.000000
-1.256637 2.513274 0.000000 0.000000

0.000000000 -2.513274123 0.000000000 0.000000000
0.000000000 -1.256637061 0.000000000 0.000000000
0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 1.256637061 0.000000000 0.000000000
0.000000000 2.513274123 0.000000000 0.000000000
0.000000 -2.513274 0.000000 0.000000
0.000000 -1.256637 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
0.000000 1.256637 0.000000 0.000000
0.000000 2.513274 0.000000 0.000000

1.256637061 -2.513274123 0.000000000 0.000000000
1.256637061 -1.256637061 0.000000000 0.000000000
1.256637061 0.000000000 0.000000000 0.000000000
1.256637061 1.256637061 0.000000000 0.000000000
1.256637061 2.513274123 0.000000000 0.000000000
1.256637 -2.513274 0.000000 0.000000
1.256637 -1.256637 0.000000 0.000000
1.256637 0.000000 0.000000 0.000000
1.256637 1.256637 0.000000 0.000000
1.256637 2.513274 0.000000 0.000000

2.513274123 -2.513274123 -1717.492822938 7478.772372231
2.513274123 -1.256637061 0.000000000 0.000000000
2.513274123 0.000000000 0.000000000 0.000000000
2.513274123 1.256637061 0.000000000 0.000000000
2.513274123 2.513274123 0.714575381 0.714575381
2.513274 -2.513274 -1717.492823 7478.772372
2.513274 -1.256637 0.000000 0.000000
2.513274 0.000000 0.000000 0.000000
2.513274 1.256637 0.000000 0.000000
2.513274 2.513274 0.714575 0.714575


100 changes: 50 additions & 50 deletions regtest/drr/rt-eabf-zgrid/eabf.UI.hist.grad.reference
View file
Original file line number Diff line number Diff line change
@@ -2,69 +2,69 @@
# -3.14159265358979312 1.25663706143591725 5 0
# -3.14159265358979312 1.25663706143591725 5 0

-2.513274123 -2.513274123 0.000000000 0.000000000
-2.513274123 -1.256637061 0.000000000 0.000000000
-2.513274123 0.000000000 0.000000000 0.000000000
-2.513274123 1.256637061 0.000000000 0.000000000
-2.513274123 2.513274123 0.000000000 0.000000000
-2.513274 -2.513274 0.000000 0.000000
-2.513274 -1.256637 0.000000 0.000000
-2.513274 0.000000 0.000000 0.000000
-2.513274 1.256637 0.000000 0.000000
-2.513274 2.513274 0.000000 0.000000

-1.256637061 -2.513274123 0.000000000 0.000000000
-1.256637061 -1.256637061 0.000000000 0.000000000
-1.256637061 0.000000000 0.000000000 0.000000000
-1.256637061 1.256637061 0.000000000 0.000000000
-1.256637061 2.513274123 0.000000000 0.000000000
-1.256637 -2.513274 0.000000 0.000000
-1.256637 -1.256637 0.000000 0.000000
-1.256637 0.000000 0.000000 0.000000
-1.256637 1.256637 0.000000 0.000000
-1.256637 2.513274 0.000000 0.000000

0.000000000 -2.513274123 0.000000000 0.000000000
0.000000000 -1.256637061 0.000000000 0.000000000
0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 1.256637061 0.000000000 0.000000000
0.000000000 2.513274123 0.000000000 0.000000000
0.000000 -2.513274 0.000000 0.000000
0.000000 -1.256637 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
0.000000 1.256637 0.000000 0.000000
0.000000 2.513274 0.000000 0.000000

1.256637061 -2.513274123 0.000000000 0.000000000
1.256637061 -1.256637061 0.000000000 0.000000000
1.256637061 0.000000000 0.000000000 0.000000000
1.256637061 1.256637061 0.000000000 0.000000000
1.256637061 2.513274123 0.000000000 0.000000000
1.256637 -2.513274 0.000000 0.000000
1.256637 -1.256637 0.000000 0.000000
1.256637 0.000000 0.000000 0.000000
1.256637 1.256637 0.000000 0.000000
1.256637 2.513274 0.000000 0.000000

2.513274123 -2.513274123 0.000000000 0.000000000
2.513274123 -1.256637061 0.000000000 0.000000000
2.513274123 0.000000000 0.000000000 0.000000000
2.513274123 1.256637061 0.000000000 0.000000000
2.513274123 2.513274123 0.000000000 0.000000000
2.513274 -2.513274 0.000000 0.000000
2.513274 -1.256637 0.000000 0.000000
2.513274 0.000000 0.000000 0.000000
2.513274 1.256637 0.000000 0.000000
2.513274 2.513274 0.000000 0.000000


# 2
# -3.14159265358979312 1.25663706143591725 5 0
# -3.14159265358979312 1.25663706143591725 5 0

-2.513274123 -2.513274123 3430.119937930 674.063968652
-2.513274123 -1.256637061 0.000000000 0.000000000
-2.513274123 0.000000000 0.000000000 0.000000000
-2.513274123 1.256637061 0.000000000 0.000000000
-2.513274123 2.513274123 37196.061563464 -2040.767775867
-2.513274 -2.513274 3430.119938 674.063969
-2.513274 -1.256637 0.000000 0.000000
-2.513274 0.000000 0.000000 0.000000
-2.513274 1.256637 0.000000 0.000000
-2.513274 2.513274 37196.061563 -2040.767776

-1.256637061 -2.513274123 0.000000000 0.000000000
-1.256637061 -1.256637061 0.000000000 0.000000000
-1.256637061 0.000000000 0.000000000 0.000000000
-1.256637061 1.256637061 0.000000000 0.000000000
-1.256637061 2.513274123 0.000000000 0.000000000
-1.256637 -2.513274 0.000000 0.000000
-1.256637 -1.256637 0.000000 0.000000
-1.256637 0.000000 0.000000 0.000000
-1.256637 1.256637 0.000000 0.000000
-1.256637 2.513274 0.000000 0.000000

0.000000000 -2.513274123 0.000000000 0.000000000
0.000000000 -1.256637061 0.000000000 0.000000000
0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 1.256637061 0.000000000 0.000000000
0.000000000 2.513274123 0.000000000 0.000000000
0.000000 -2.513274 0.000000 0.000000
0.000000 -1.256637 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
0.000000 1.256637 0.000000 0.000000
0.000000 2.513274 0.000000 0.000000

1.256637061 -2.513274123 0.000000000 0.000000000
1.256637061 -1.256637061 0.000000000 0.000000000
1.256637061 0.000000000 0.000000000 0.000000000
1.256637061 1.256637061 0.000000000 0.000000000
1.256637061 2.513274123 0.000000000 0.000000000
1.256637 -2.513274 0.000000 0.000000
1.256637 -1.256637 0.000000 0.000000
1.256637 0.000000 0.000000 0.000000
1.256637 1.256637 0.000000 0.000000
1.256637 2.513274 0.000000 0.000000

2.513274123 -2.513274123 -1717.492822938 7478.772372231
2.513274123 -1.256637061 0.000000000 0.000000000
2.513274123 0.000000000 0.000000000 0.000000000
2.513274123 1.256637061 0.000000000 0.000000000
2.513274123 2.513274123 0.714575381 0.714575381
2.513274 -2.513274 -1717.492823 7478.772372
2.513274 -1.256637 0.000000 0.000000
2.513274 0.000000 0.000000 0.000000
2.513274 1.256637 0.000000 0.000000
2.513274 2.513274 0.714575 0.714575


18 changes: 9 additions & 9 deletions regtest/drr/rt-eabf/eabf.UI.count.reference
View file
Original file line number Diff line number Diff line change
@@ -2,16 +2,16 @@
# -3.14159265358979312 2.09439510239319526 3 0
# -3.14159265358979312 2.09439510239319526 3 0

-2.094395102 -2.094395102 5
-2.094395102 -0.000000000 0
-2.094395102 2.094395102 2
-2.094395 -2.094395 5
-2.094395 -0.000000 0
-2.094395 2.094395 2

-0.000000000 -2.094395102 0
-0.000000000 -0.000000000 0
-0.000000000 2.094395102 0
-0.000000 -2.094395 0
-0.000000 -0.000000 0
-0.000000 2.094395 0

2.094395102 -2.094395102 2
2.094395102 -0.000000000 0
2.094395102 2.094395102 1
2.094395 -2.094395 2
2.094395 -0.000000 0
2.094395 2.094395 1


18 changes: 9 additions & 9 deletions regtest/drr/rt-eabf/eabf.UI.grad.reference
View file
Original file line number Diff line number Diff line change
@@ -2,16 +2,16 @@
# -3.14159265358979312 2.09439510239319526 3 0
# -3.14159265358979312 2.09439510239319526 3 0

-2.094395102 -2.094395102 6005.909769503 1204.312217279
-2.094395102 -0.000000000 0.000000000 0.000000000
-2.094395102 2.094395102 63365.927409950 -3606.425683716
-2.094395 -2.094395 6005.909770 1204.312217
-2.094395 -0.000000 0.000000 0.000000
-2.094395 2.094395 63365.927410 -3606.425684

-0.000000000 -2.094395102 0.000000000 0.000000000
-0.000000000 -0.000000000 0.000000000 0.000000000
-0.000000000 2.094395102 0.000000000 0.000000000
-0.000000 -2.094395 0.000000 0.000000
-0.000000 -0.000000 0.000000 0.000000
-0.000000 2.094395 0.000000 0.000000

2.094395102 -2.094395102 -2949.373260974 14783.423908761
2.094395102 -0.000000000 0.000000000 0.000000000
2.094395102 2.094395102 1.190958968 1.190958968
2.094395 -2.094395 -2949.373261 14783.423909
2.094395 -0.000000 0.000000 0.000000
2.094395 2.094395 1.190959 1.190959


36 changes: 18 additions & 18 deletions regtest/drr/rt-eabf/eabf.UI.hist.grad.reference
View file
Original file line number Diff line number Diff line change
@@ -2,33 +2,33 @@
# -3.14159265358979312 2.09439510239319526 3 0
# -3.14159265358979312 2.09439510239319526 3 0

-2.094395102 -2.094395102 0.000000000 0.000000000
-2.094395102 -0.000000000 0.000000000 0.000000000
-2.094395102 2.094395102 0.000000000 0.000000000
-2.094395 -2.094395 0.000000 0.000000
-2.094395 -0.000000 0.000000 0.000000
-2.094395 2.094395 0.000000 0.000000

-0.000000000 -2.094395102 0.000000000 0.000000000
-0.000000000 -0.000000000 0.000000000 0.000000000
-0.000000000 2.094395102 0.000000000 0.000000000
-0.000000 -2.094395 0.000000 0.000000
-0.000000 -0.000000 0.000000 0.000000
-0.000000 2.094395 0.000000 0.000000

2.094395102 -2.094395102 0.000000000 0.000000000
2.094395102 -0.000000000 0.000000000 0.000000000
2.094395102 2.094395102 0.000000000 0.000000000
2.094395 -2.094395 0.000000 0.000000
2.094395 -0.000000 0.000000 0.000000
2.094395 2.094395 0.000000 0.000000


# 2
# -3.14159265358979312 2.09439510239319526 3 0
# -3.14159265358979312 2.09439510239319526 3 0

-2.094395102 -2.094395102 6005.909769503 1204.312217279
-2.094395102 -0.000000000 0.000000000 0.000000000
-2.094395102 2.094395102 63365.927409950 -3606.425683716
-2.094395 -2.094395 6005.909770 1204.312217
-2.094395 -0.000000 0.000000 0.000000
-2.094395 2.094395 63365.927410 -3606.425684

-0.000000000 -2.094395102 0.000000000 0.000000000
-0.000000000 -0.000000000 0.000000000 0.000000000
-0.000000000 2.094395102 0.000000000 0.000000000
-0.000000 -2.094395 0.000000 0.000000
-0.000000 -0.000000 0.000000 0.000000
-0.000000 2.094395 0.000000 0.000000

2.094395102 -2.094395102 -2949.373260974 14783.423908761
2.094395102 -0.000000000 0.000000000 0.000000000
2.094395102 2.094395102 1.190958968 1.190958968
2.094395 -2.094395 -2949.373261 14783.423909
2.094395 -0.000000 0.000000 0.000000
2.094395 2.094395 1.190959 1.190959


18 changes: 9 additions & 9 deletions regtest/drr/rt-egabf/estimator.UI.count.reference
View file
Original file line number Diff line number Diff line change
@@ -2,16 +2,16 @@
# -3.14159265358979312 2.09439510239319526 3 0
# -3.14159265358979312 2.09439510239319526 3 0

-2.094395102 -2.094395102 5
-2.094395102 -0.000000000 0
-2.094395102 2.094395102 2
-2.094395 -2.094395 5
-2.094395 -0.000000 0
-2.094395 2.094395 2

-0.000000000 -2.094395102 0
-0.000000000 -0.000000000 0
-0.000000000 2.094395102 0
-0.000000 -2.094395 0
-0.000000 -0.000000 0
-0.000000 2.094395 0

2.094395102 -2.094395102 2
2.094395102 -0.000000000 0
2.094395102 2.094395102 1
2.094395 -2.094395 2
2.094395 -0.000000 0
2.094395 2.094395 1


Loading