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Questions tagged [c++]

A powerful object oriented programming language.

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1answer
7k views

Vertical and horizontal segments intersection (Line Sweep)

Introduction: I have a vertical segment S That i want to move across a plane (Left --> Right), and find intersections with horizontal lines. Problem : The problem which i am having is the following:...
2
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1answer
321 views

A programming model for Quantum Mechanics angular momenta in Mathematica

I'm writing prototypes for solving the Liouville Equations with Mathematica and C++. Perhaps the question about this may not be suited for this forum in a strict way, but it suits the people here ...
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0answers
347 views

Practical implementation of spatial binning for rectangular range queries

I have a bunch of polygons and a coarse uniform grid. I want to implement two different range queries, for a rectangle aligned with the uniform grid: Does the rectangle intersect with any polygon at ...
7
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1answer
354 views

Exploiting parallelism within a single heterogeneous computing node

I'm looking for a library to exploit parallelism within a single heterogeneous computing node (possibly using Accelerators like Xeon Phi or nVidia's GPGPU's) in a C++ FV/DG code using hierarchical ...
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1answer
1k views

C+C++ library for inversion of a large scale matrix over cluster

I need to implement a matrix inversion of a very big matrix that currently is exceeding the memory limits of my machine (unfortunately I have little memory running on 32-bit machines). I would like to ...
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2answers
2k views

Symmetric Matrix Computation (Eigen & C++)

I want to compute a symmetric matrix A from a vector b by: A = b * b'. Does the Eigen library automatically take into account that it does not need to do all calculations to get A (because of the ...
2
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2answers
137 views

General Linear Algebra Wrapper Library

I am currently mulling over the idea of taking a code I currently work with and rebuilding it from the ground up to allow for the use of more efficient programming and numerical techniques. In the ...
13
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5answers
785 views

Compute $(e^x-1)/x$ near $x = 0$

The function $f \colon x \mapsto (e^x-1)/x$ has singularity near $x = 0$. That singularity can be lifted, though: for $x = 1$, one should have $f(x) = 1$, since $$ e^x = \sum_{k=0} \frac{x^k}{k!} $$ ...
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2answers
1k views

Three-body problem

I wrote the following program to solve the three body problem (Sun, Earth, Jupiter), initializing the system such that the total angular momentum is 0. The result of the simulation is really bad (and ...
2
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0answers
119 views

Lapack++ for QR algorithm

I have recently started using Lapack++ which I found convenient for my programming purpose, in general. Now, I need to solve a matrix using QR algorithm. I've searched the user manual and I found a ...
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5answers
2k views

What features do users need from an MPI C++ interface?

The 3.0 version of the MPI standard formally deleted the C++ interface (it was previously deprecated). While implementations may still support it, features that are new in MPI-3 do not have a C++ ...
11
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3answers
817 views

Testing if two 12x12 matrices have the same determinant

I am given a $12 \times 12$ matrix $Q$ that is symmetric, invertible, positive definite and dense. I need to test if $$\det(Q) = \det(12I-Q-J) \; \; (1)$$ where $J$ is the all ones matrix. I am ...
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5answers
1k views

Finding the correct Molecular Dynamics library

I just started working on some Biophysics research, and I was looking around for a good MD library to use. There is one right now at the university set up in C, with openMC parallelization, but the ...
4
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3answers
468 views

Literature material discussing generic frameworks to solve PDEs

I am trying to gather literature material to study how people propose to implement generic frameworks to solve partial differential equations in C++. Despite my effort to search the web, the only ...
3
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2answers
828 views

FEniCS: extracting points from a cell

I'd like to loop over all edges of a simplex (in a mesh). To this end: How can I extract the the points from a cell? This is for the eval method of a C++ ...
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3answers
2k views

How to use polylogarithm function in c++?

Is there any preprocessor directives that could be used to use the polylog function? Or is it included in cmath? If so, do you call it by Li or by polylog? EDIT: What I really am trying to do is give ...
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1answer
51 views

Cells segregation

There is unstructured grid which contains only quadrangles cells. Each cell has 4 neighbors, and known them (has a pointer to them). I can iterate through all cells in the grid. Some cells are marked ...
10
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1answer
678 views

What is the impact of C++11 move semantics in the context of scientific computing?

C++11 introduces move semantics which can, for example, improve code performance in situations where C++03 would need to perform a copy construction or copy assignment. This article reports that ...
7
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4answers
7k views

How to find more than one root of a polynomial?

This program finds the first root of the function f, defined in the code. There are 5 roots of this function. (x=1,2,3,4,5) I wish to find all of the roots in this program and print them to the screen....
3
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1answer
69 views

Library for solving a linear selection problem in a distributed memory machine

I need to solve a very large O(10^10) linear selection problem in a distributed memory machine, is there any library that will solve it for me? In shared memory ...
3
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2answers
3k views

In C++, how do you calculate the analytical value of $\int_a^b \left|\sin x \right|\,dx$?

How would I find the definite integral (between any 2 limits, say a and b) of the absolute value of sin(x)? I can calculate for the interval 0 to Pi, and from 0 to 2*Pi, but what if the user enters a ...
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0answers
245 views

Memory allocation error with GSL ODE solver applied to system of 4 ODEs

I am trying to solve a (large) system of ODEs with GSL solvers. When I use driver method I get an error message of could not allocate space for gsl_interp_accel, ...
3
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2answers
116 views

C++ library to mutate pdb residues

Are there any open source libraries available to mutate PDB protein residues? If so are do you have any examples of them?
12
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2answers
5k views

solve $xA=b$ for $x$ using LAPACK and BLAS

I am porting an existing code from MATLAB to C++ and have a linear system to solve $xA=b$ (rather than the more typical form $Ax=b$) The matrix $A$ is dense, and of general form, but is no larger ...
4
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0answers
218 views

Adaptive mesh data structure for Fast Marching Method to overcome RAM limit

On an uniform mesh of positions in space $\ (x_i,y_j,z_k)$: $$\ x_i = x_0 + i\Delta x,\quad i=0,\ldots,n_x$$ $$\ y_j = y_0 + j\Delta y,\quad j=0,\ldots,n_y$$ $$\ z_k = z_0 + k\Delta z,\quad k=0,\...
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9answers
835 views

Do I need to learn C?

I am a PhD student in Scientific Computing and over the past few months, I spent a good amount of time learning Python and C++ the right way. I feel that I have learnt C++ well and I can use Python to ...
9
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6answers
1k views

Soft Question: Where does Python fit into the picture?

So I've been debating whether or not I should bother learning Python. From speaking with my professors, Matlab seems to be the common language used in applied mathematics/computational science as far ...
5
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1answer
129 views

Use Butterworth and Chebychev filters

I need to calculate frequency response, phase response and apply to signals the Butterworth, Chebychev1 and Chebychev2 band-pass filters. I'm developing in C++ with Qt, and I'm looking for algorithms ...
9
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2answers
13k views

C++ library for nonlinear constrained minimization

I am currently trying to solve nonlinear constrained minimization problem as implemented in matlab "fmincon" function. My expectations are, minimize(fun1,x0,uB,lB,fun2) where x0 is initial state, fun1 ...
7
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3answers
3k views

ROOT (CERN C++ Libraries) alternatives

I have been slowly learning C++ and ROOT for over a year now, in order to debug a program made with it. Now I reached a point where I can really understand that this will never become easier. ...
6
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1answer
2k views

Flexible Mesh Framework

I am looking for flexible and easy to learn mesh framework which provides data structure for representing and manipulating meshes in 2D i 3D. I've already found a few: MSTK https://software.lanl.gov/...
3
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2answers
113 views

Are matlab C library versions backwards compatible?

I have some C++ code that links to matlab2008b. Are matlab 2012a and 2012b backwards compatible with 2008b? If it's not trivially compatible, are there some simple steps to make it compatible?
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4answers
485 views

Hosting site for a small scientific library

For my research work I have been developing a small C++ library aimed at facilitating the communication between C++ computational codes and Octave/Matlab (when the latter is used for post-processing ...
9
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3answers
1k views

Recommendations for a lightweight/no-install C or C++ based dense linear algebra solver

Most of my programming is one-off research codes in C for my own use. I have never distributed any code to other than close collaborators. I have developed an algorithm that I am publishing in a ...
3
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1answer
667 views

SQP optimization algorithm tuning advice

I am using a stable version of SQP algorithm from a lib. Parameters setting is left to the developer, althought default values are at hands. I launch solver on very simple optimization problems s.a. ...
7
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2answers
618 views

transitive floating point comparison with (absolute) tolerance

I want to compare two floating point numbers for equality relative to a known absolute tolerance. However, this is inside an algorithm I wrote quite some time ago, and I believe the logic of that ...
36
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7answers
8k views

Is it a good idea to use vector<vector<double>> to form a matrix class for high performance scientific computing code?

Is it a good idea to use vector<vector<double>> (using std) to form a matrix class for high performance scientific computing code? If the answer is no. ...
16
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2answers
1k views

Boost::mpi or C MPI for high performance scientific applications?

The thing I dislike most about MPI is dealing with datatypes (i.e. data maps/masks) because they don't fit that nicely with object oriented C++. boost::mpi only ...
6
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2answers
510 views

Recommendations for a usable, fast GPL-compatible derivative-free numerical optimization library that can be interfaced to C++

I am dealing with optimization of functions for which I do not have derivatives available, and the optimization is not constrained. I am searching for a high quality GNU Public License-compatible ...
18
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5answers
2k views

Parallel Scientific Computation Software Development Language?

I want to develop a parallel scientific computation software from scratch. I want some thoughts on which language to start. The program involves reading/writing data to txt files and doing heavy ...
10
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3answers
3k views

How to build a recursive spline function in C++

At the moment I am working on a differential equation solving method called basis-spline collocation. What I am having trouble with is building a method to build an arbitrary order spline, with the ...
29
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9answers
1k views

What is a good way to run parameter studies in C++

The problem I'm currently working on a Finite Element Navier Stokes simulation and I would like to investigate the effects of a variety of parameters. Some parameters are specified in an input file ...
0
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0answers
165 views

Permissive Math Library for Parameter Statistics in C++

I am looking for recommendations for a C++ math library, with a permissive licence, well suited to calculating a wide variety of statistics on segmentations of timebased parameter data. I would be ...
12
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3answers
1k views

Blaze linear algebra library?

The paper "Expression Templates Revisited: A Performance Analysis of Current Methodologies" in SIAM Journal of Scientific Computing references the "Blaze" linear algebra library. I haven't heard of it ...
7
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1answer
388 views

Generalized least squares gradient of a vector field

For computing the gradient of a scalar field, one can use the weighted least squares method as described in the paper Revisiting the Least-squares Procedure for Gradient Reconstruction on Unstructured ...
13
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2answers
1k views

Why would a computational scientist need to implement their own version of std::complex?

Many of the better-known C++ libraries in computational science such as Eigen, Trilinos, and deal.II use the standard C++ template header library object, ...
6
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1answer
2k views

Why does std::complex<> initialize its value to 0 upon default construction?

Doing so strikes me as a waste of time. Consider std::complex<double> *a = new std::complex<double>[1<<28]; This could be near-instantaneous ...
17
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6answers
3k views

To what extent is generic and meta-programming using C++ templates useful in computational science?

The C++ language provides generic programming and metaprogramming through templates. These techniques have found their way into many large-scale scientific computing packages (e.g., MPQC, LAMMPS, CGAL,...
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3answers
2k views

What modern OOP features should a computational scientist use? [closed]

Many computational scientists that I know of, including myself for example, are not computer scientists. As such they are often not very well aware more advanced techniques in OOP. On the other hand, ...
24
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4answers
2k views

When should I use C++ expression templates in computational science, and when should I *not* use them?

Suppose that I'm working on a scientific code in C++. In a recent discussion with a colleague, it was argued that expression templates could be a really bad thing, potentially making software ...