Changeset 82e5fb for src/Actions

Timestamp:

May 25, 2021, 11:04:50 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, Candidate_v1.7.1, stable

Children:

91793c

Parents:

889067e

git-author:

Frederik Heber <frederik.heber@…> (05/25/21 21:55:59)

git-committer:

Frederik Heber <frederik.heber@…> (05/25/21 23:04:50)

Message:

Added option error-file to fit potential actions.

• DOCU: Added option to userguide.
• TESTS: Added option to FitCompoundPotential regression test.

Location:

src/Actions/PotentialAction

Files:

• FitCompoundPotentialAction.cpp (modified) (1 diff)
• FitCompoundPotentialAction.def (modified) (1 diff)
• FitPotentialAction.cpp (modified) (1 diff)
• FitPotentialAction.def (modified) (1 diff)

src/Actions/PotentialAction/FitCompoundPotentialAction.cpp

@@ -104 +104 @@
       graph,
       params.training_file.get(),
+      params.error_file.get(),
       params.max_iterations.get(),
       params.threshold.get(),

src/Actions/PotentialAction/FitCompoundPotentialAction.def

@@ -23 +23 @@
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
 // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
-#define paramtypes (boost::filesystem::path)(std::vector<const element *>)(unsigned int)(double)(unsigned int)
-#define paramtokens ("training-file")("fragment-charges")("take-best-of")("set-threshold")("set-max-iterations")
-#define paramdescriptions ("optional file to write training data to")("charges specifying the fragment")("take the best among this many approximations")("Require L2 error to be smaller than threshold, overrides number of attempts")("sets the maximum number of iterations spent on the optimization of parameters")
-#define paramdefaults (PARAM_DEFAULT(""))(NOPARAM_DEFAULT)(PARAM_DEFAULT(3))(PARAM_DEFAULT(1.))(PARAM_DEFAULT(100))
-#define paramreferences (training_file)(fragment)(best_of_howmany)(threshold)(max_iterations)
+#define paramtypes (boost::filesystem::path)(boost::filesystem::path)(std::vector<const element *>)(unsigned int)(double)(unsigned int)
+#define paramtokens ("training-file")("error-file")("fragment-charges")("take-best-of")("set-threshold")("set-max-iterations")
+#define paramdescriptions ("optional file to write training data to")("optional file to write error data to")("charges specifying the fragment")("take the best among this many approximations")("Require L2 error to be smaller than threshold, overrides number of attempts")("sets the maximum number of iterations spent on the optimization of parameters")
+#define paramdefaults (PARAM_DEFAULT(""))(PARAM_DEFAULT(""))(NOPARAM_DEFAULT)(PARAM_DEFAULT(3))(PARAM_DEFAULT(1.))(PARAM_DEFAULT(100))
+#define paramreferences (training_file)(error_file)(fragment)(best_of_howmany)(threshold)(max_iterations)
 #define paramvalids \
+(DummyValidator<boost::filesystem::path>()) \
 (DummyValidator<boost::filesystem::path>()) \
 (STLVectorValidator< std::vector<const element *> >(1,99, ElementValidator())) \

src/Actions/PotentialAction/FitPotentialAction.cpp

@@ -141 +141 @@
       graph,
       params.training_file.get(),
+      params.error_file.get(),
       params.max_iterations.get(),
       params.threshold.get(),

src/Actions/PotentialAction/FitPotentialAction.def

@@ -23 +23 @@
 // ValueStorage by the token "Z" -> first column: int, Z, "Z"
 // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
-#define paramtypes (boost::filesystem::path)(std::string)(std::vector<const element *>)(std::vector<const element *>)(unsigned int)(double)(unsigned int)
-#define paramtokens ("training-file")("potential-type")("potential-charges")("fragment-charges")("take-best-of")("set-threshold")("set-max-iterations")
-#define paramdescriptions ("optional file to write training data to")("potential type to fit")("charges specifying the potential")("charges specifying the fragment")("take the best among this many approximations")("Require L2 error to be smaller than threshold, overrides number of attempts")("sets the maximum number of iterations spent on the optimization of parameters")
-#define paramdefaults (PARAM_DEFAULT(""))(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(PARAM_DEFAULT(3))(PARAM_DEFAULT(1.))(PARAM_DEFAULT(100))
-#define paramreferences (training_file)(potentialtype)(charges)(fragment)(best_of_howmany)(threshold)(max_iterations)
+#define paramtypes (boost::filesystem::path)(boost::filesystem::path)(std::string)(std::vector<const element *>)(std::vector<const element *>)(unsigned int)(double)(unsigned int)
+#define paramtokens ("training-file")("error-file")("potential-type")("potential-charges")("fragment-charges")("take-best-of")("set-threshold")("set-max-iterations")
+#define paramdescriptions ("optional file to write training data to")("optional file to write error data to")("potential type to fit")("charges specifying the potential")("charges specifying the fragment")("take the best among this many approximations")("Require L2 error to be smaller than threshold, overrides number of attempts")("sets the maximum number of iterations spent on the optimization of parameters")
+#define paramdefaults (PARAM_DEFAULT(""))(PARAM_DEFAULT(""))(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(PARAM_DEFAULT(3))(PARAM_DEFAULT(1.))(PARAM_DEFAULT(100))
+#define paramreferences (training_file)(error_file)(potentialtype)(charges)(fragment)(best_of_howmany)(threshold)(max_iterations)
 #define paramvalids \
+(DummyValidator<boost::filesystem::path>()) \
 (DummyValidator<boost::filesystem::path>()) \
 (PotentialTypeValidator()) \