parameterize | Molecular force field parametrization tool | Dataset library

 by   Acellera Python Version: Current License: Non-SPDX

kandi X-RAY | parameterize Summary

kandi X-RAY | parameterize Summary

parameterize is a Python library typically used in Artificial Intelligence, Dataset applications. parameterize has no bugs, it has no vulnerabilities, it has build file available and it has low support. However parameterize has a Non-SPDX License. You can download it from GitHub.

parameterize is a molecular force field parameterization tool.
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            kandi-support Support

              parameterize has a low active ecosystem.
              It has 8 star(s) with 3 fork(s). There are 4 watchers for this library.
              OutlinedDot
              It had no major release in the last 6 months.
              There are 1 open issues and 20 have been closed. On average issues are closed in 474 days. There are no pull requests.
              It has a neutral sentiment in the developer community.
              The latest version of parameterize is current.

            kandi-Quality Quality

              parameterize has no bugs reported.

            kandi-Security Security

              parameterize has no vulnerabilities reported, and its dependent libraries have no vulnerabilities reported.

            kandi-License License

              parameterize has a Non-SPDX License.
              Non-SPDX licenses can be open source with a non SPDX compliant license, or non open source licenses, and you need to review them closely before use.

            kandi-Reuse Reuse

              parameterize releases are not available. You will need to build from source code and install.
              Build file is available. You can build the component from source.
              Installation instructions are not available. Examples and code snippets are available.

            Top functions reviewed by kandi - BETA

            kandi has reviewed parameterize and discovered the below as its top functions. This is intended to give you an instant insight into parameterize implemented functionality, and help decide if they suit your requirements.
            • Parse parameters for parameters .
            • Convenience function to create a fft type .
            • get argument parser
            • Fit charges to a molecule .
            • Fit the molecular charges using antechamber
            • Parse G09 output .
            • Fit ESPCharges to a molecule .
            • Write parameters to file .
            • Substitute basis set .
            • Write a FRCMOD file .
            Get all kandi verified functions for this library.

            parameterize Key Features

            No Key Features are available at this moment for parameterize.

            parameterize Examples and Code Snippets

            No Code Snippets are available at this moment for parameterize.

            Community Discussions

            QUESTION

            SQL Server Views | Inline View Expansion Guidelines
            Asked 2021-Jun-15 at 00:14
            Background

            Hello all!

            I recently learned that in newer versions of SQL Server, the query optimizer can "expand" a SQL view and utilize inline performance benefits. This could have some drastic effects going forward on what kinds of database objects I create and why and when I create them, depending upon when this enhanced performance is achieved and when it is not.

            For instance, I would not bother creating a parameterized inline table-valued function with a start date parameter and an end date parameter for an extremely large transaction table (where performance matters greatly) when I can just make a view and slap a WHERE statement at the bottom of the calling query, something like

            ...

            ANSWER

            Answered 2021-Jun-14 at 22:08

            You will not find this information in the documentation, because it is not a single feature per se, it is simply the compiler/optimizer working its way through the query in various phases, using a number of different techniques to get the best execution plan. Sometimes it can safely push through predicates, sometimes it can't.

            Note that "expanding the view" is the wrong term here. The view is always expanded into its definition (NOEXPAND excepted). What you are referring to is called predicate pushdown.

            What happens to a view during compilation?

            I've assumed here that indexed views and NOEXPAND are not being used.

            When you execute a query, the compiler starts by parsing and lexing the query into a basic execution plan. This is a very rough, unoptimized version which pretty much mirrors the query as written.

            When there is a view in the query, the compiler will retrieve the view's pre-parsed execution tree and shoves it into the execution plan, again it is a very rough draft.

            With derived tables, CTEs, correlated and non-correlated subqueries, as well as inline TVFs, the same thing happens, except that parsing is needed also.

            After this point, you can assume that a view may as well have been written as a CTE, it makes no difference.

            Can the optimizer push through the view?

            The compiler has a number of tricks up its sleeve, and predicate pushdown is one of them, as is simplifying views.

            The ability of the compiler here is mainly dependent on whether it can deduce that a simplification is permitted, not that it is possible.

            For example, this query

            Source https://stackoverflow.com/questions/67975467

            QUESTION

            Parameterized constructors of derived class in C++
            Asked 2021-Jun-13 at 09:11

            There are two classes. One is derived from a base class. Both of these classes have parameterized constructors.

            ...

            ANSWER

            Answered 2021-Jun-13 at 09:11

            The constructor of your child class can take two values - one for a and one for b, and you can pass the first one to the parent constructor:

            Source https://stackoverflow.com/questions/67956477

            QUESTION

            Proper way to create a WinRT object in C
            Asked 2021-Jun-11 at 13:05

            Does anyone know what is the proper way to create a WinRT object in C? I'm trying to convert my C++ code that uses WinRT API to plain C code. And right now I'm able to get a few WinRT static functions working. However, for the objects required by the static function, like the __FIAsyncOperation_1_Windows_CDevicesCEnumerationCDeviceInformation for the get_Completed function in FIAsyncOperation_1_WindowsCDevicesCHumanInterfaceDevice_CHidDeviceVtbl, I can't find a proper way to create the object. First, I can't find the iid of this object in the idl file. Second, I'm not sure about the namespace of the object.

            I did find how this class being declare in C++ macro,

            ...

            ANSWER

            Answered 2021-Jun-11 at 13:05

            Okay, so after a few investigations from a GitHub repo and some help from the comment, I found the answer to my question. There is actually no contrustor function for objects like the __FIAsyncOperation_1_Windows__CDevices__CEnumeration__CDeviceInformation What I need to do is to implement the functions listed in the vtbl struct. For example when I want to have a object of __FIAsyncOperationCompletedHandler_1_Windows__CDevices__CEnumeration__CDeviceInformationCollection, I will need to implement the functions listed in __FIAsyncOperationCompletedHandler_1_Windows__CDevices__CEnumeration__CDeviceInformationCollectionVtbl, which are

            Source https://stackoverflow.com/questions/67880993

            QUESTION

            Does a class or struct have a default static constructor if not explicitly defined with one?
            Asked 2021-Jun-11 at 03:59

            C# specification states that if one does not explicitly define a parameter-less constructor in a class or struct type, then the C# (I assume it's referring to the compiler, correct me if i'm wrong) provides one for them, so that when an instance of the type is created the default parameter-less constructor provided will be used to initialize instance fields to their default values if the instance fields are not intialized at declaration or by any parameterized constructor.

            If you don't provide a constructor for your class, C# creates one by default that instantiates the object and sets member variables to the default values as listed in the Default values of C# types article. If you don't provide a constructor for your struct, C# relies on an implicit parameterless constructor to automatically initialize each field to its default value.

            ...

            ANSWER

            Answered 2021-Jun-11 at 03:59

            The presence of a static constructor actually matters (a little bit), as said here:

            The presence of a static constructor prevents the addition of the BeforeFieldInit type attribute. This limits runtime optimization.

            This implies that if you don't declare a static constructor, then there is no static constructor automatically generated. Because if there is always a static constructor generated for a class, then that sentence would not make much sense.

            We can check by looking at the IL on SharpLab.

            The extra static constructor is declared in IL as:

            Source https://stackoverflow.com/questions/67931017

            QUESTION

            Junit5 Duplicated parameter in parameterized test
            Asked 2021-Jun-11 at 03:43

            I have a function that takes in two objects and returns the "largest" one. For the purpose of this question the determination of "largest" is not important. I have a parameterized test that looks like the following:

            ...

            ANSWER

            Answered 2021-Jun-10 at 06:13

            Instead of @MethodSource you can try @CsvSource.
            I did this when I needed 3 Integer parameters in one parameterized test.
            Here is the signature of my test method:

            Source https://stackoverflow.com/questions/67914646

            QUESTION

            c++ Inheritance (no base constructor) without initializer lists (lower than c++ 11)?
            Asked 2021-Jun-10 at 17:57

            I am implementing the Decorator design pattern in c++ and I ran into this problem (code taken from https://www.studytonight.com/cpp/initializer-list-in-cpp.php):

            ...

            ANSWER

            Answered 2021-Jun-10 at 17:43

            The syntax to delegate to the base class constructor from the derived class constructor would be as follows

            Source https://stackoverflow.com/questions/67926057

            QUESTION

            Why can't I add a type parameter to an overriding method?
            Asked 2021-Jun-10 at 16:03

            I need to implement a method from a class Foo, in my subclass Bar:

            ...

            ANSWER

            Answered 2021-Jun-10 at 16:03

            See JLS 8.4.2:

            8.4.2. Method Signature

            Two methods or constructors, M and N, have the same signature if they have the same name, the same type parameters (if any) (§8.4.4), and, after adapting the formal parameter types of N to the the type parameters of M, the same formal parameter types.

            The signature of a method m1 is a subsignature of the signature of a method m2 if either:

            • m2 has the same signature as m1, or
            • the signature of m1 is the same as the erasure (§4.6) of the signature of m2.

            Two method signatures m1 and m2 are override-equivalent iff either m1 is a subsignature of m2 or m2 is a subsignature of m1.

            Because type parameters are part of the method signature, you can't add or remove type parameters in overriding methods.

            My ugly hack of a workaround...

            Yes, it's ugly, but this is the right way to do it.

            Source https://stackoverflow.com/questions/67924578

            QUESTION

            Need clarification for confusing Http4s Message Type `Response[F]` / `Request[F]`
            Asked 2021-Jun-10 at 11:50

            I have a hard time understanding why Request and Response are parameterized in F.

            Taking something similar is the cats effect datatype Resource.

            From the documentation

            https://typelevel.org/cats-effect/docs/std/resource

            We find the following definition

            ...

            ANSWER

            Answered 2021-Jun-10 at 11:50

            Let's see the definition for Http[F, G], which is at the core of http4s:

            Source https://stackoverflow.com/questions/67916337

            QUESTION

            Deserialize a JSON string to a class that wrapps a generic class
            Asked 2021-Jun-10 at 09:21

            First some context.

            I have this wrapper class:

            ...

            ANSWER

            Answered 2021-Jun-10 at 09:21

            QUESTION

            How to move objects /images in RMarkdown?
            Asked 2021-Jun-10 at 03:06

            I discovered this RMarkdown document in this video and I am wondering how the creator of this Markdown document was able to shift the pear images to the left while maintaining the text on the left side of the document. From my understanding this requires understanding some HTML to move these objects. I know a little know understand this but not enough to implement this. Would anyone have any ideas on how to do something like this?

            The main reason I want to do something like this is because I want to create a dashboard style RMarkdown document (not using Flexdashboard or Shiny, strictly Markdown)

            Desired Output of a document: In short, how did the author get the image of this peach on the left side of this document?

            ...

            ANSWER

            Answered 2021-Jun-10 at 03:06

            The main thing that was done in the Code for the video was:

            Source https://stackoverflow.com/questions/67892920

            Community Discussions, Code Snippets contain sources that include Stack Exchange Network

            Vulnerabilities

            No vulnerabilities reported

            Install parameterize

            You can download it from GitHub.
            You can use parameterize like any standard Python library. You will need to make sure that you have a development environment consisting of a Python distribution including header files, a compiler, pip, and git installed. Make sure that your pip, setuptools, and wheel are up to date. When using pip it is generally recommended to install packages in a virtual environment to avoid changes to the system.

            Support

            For any new features, suggestions and bugs create an issue on GitHub. If you have any questions check and ask questions on community page Stack Overflow .
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