TT-MetaD

.gitignore

@@ -27,4 +27,5 @@ makefile.dep
 __pycache__
 #to not export personal pyenv settings
 .python-version
-
+.vscode
+.claude

regtest/.gitignore

@@ -45,7 +45,7 @@
 !/wham
 !/metatomic
 !/sizeshape
-
+!/ttsketch
 # These files we just want to ignore completely
 tmp
 report.txt

regtest/ttsketch/Makefile

@@ -0,0 +1 @@
+include ../scripts/module.make

regtest/ttsketch/rt-ttmetad/COLVAR.reference

@@ -0,0 +1,24 @@
+#! FIELDS time phi psi tt.bias
+#! SET min_phi -pi
+#! SET max_phi pi
+ 0.000000  -1.2379   1.9470   0.0000
+ 1.000000  -1.4839   1.9381   0.0000
+ 2.000000  -1.3243   1.9663   0.8644
+ 3.000000  -1.3340   1.9885   2.0694
+ 4.000000  -1.4613   1.8901   2.9094
+ 5.000000  -1.2202   2.0306   2.8990
+ 6.000000  -1.3883   1.8776   4.7976
+ 7.000000  -1.5481   1.9488   4.5938
+ 8.000000  -1.8429   1.9025   1.0045
+ 9.000000  -2.2424   1.9813   0.1537
+ 10.000000  -1.1482   1.9684   3.9692
+ 11.000000  -1.7580   1.9807   2.4606
+ 12.000000  -1.3186   1.9486   3.4383
+ 13.000000  -2.9911   1.9547  -0.1836
+ 14.000000  -1.4112   2.0415   4.1799
+ 15.000000  -2.5995   1.9166   0.7751
+ 16.000000  -1.4608   1.9433   5.2919
+ 17.000000  -1.3791   2.0625   6.2402
+ 18.000000  -1.6771   1.9433   5.3378
+ 19.000000  -1.5241   1.9642   7.8989
+ 20.000000  -1.1997   1.9296   6.6496

regtest/ttsketch/rt-ttmetad/HILLS.reference

@@ -0,0 +1,4 @@
+#! FIELDS time phi psi sigma_phi sigma_psi height biasf
+#! SET min_phi -pi
+#! SET max_phi pi
+   20.000000   -1.199652    1.929639    0.200000    0.200000    1.200000   -1.000000

regtest/ttsketch/rt-ttmetad/Makefile

@@ -0,0 +1 @@
+include ../../scripts/test.make

regtest/ttsketch/rt-ttmetad/config

@@ -0,0 +1,3 @@
+plumed_modules=ttsketch
+type=driver
+arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro"

regtest/ttsketch/rt-ttmetad/plumed.dat

@@ -0,0 +1,22 @@
+phi:   TORSION ATOMS=5,7,9,15 NOPBC
+psi:   ANGLE   ATOMS=7,9,15
+
+tt: TTMETAD ...
+  ARG=phi,psi
+  SIGMA=0.20,0.20
+  HEIGHT=1.20
+  PACE=500
+  TEMP=300.0
+  FILE=HILLS
+  FMT=%12.6f
+  SKETCH_RANK=2
+  SKETCH_INITRANK=4
+  SKETCH_PACE=5000
+  INTERVAL_MIN=-3.14159,0.0
+  INTERVAL_MAX=3.14159,3.14159
+  SKETCH_NBASIS=5
+  SKETCH_ALPHA=1.0
+  DETERMINISTIC
+...
+
+PRINT STRIDE=500 FILE=COLVAR ARG=phi,psi,tt.bias FMT=%8.4f