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Questions tagged [c]

C is a general purpose programming language. Originally intended for implementing system software, C and its close relatives are the principle languages used in most modern operating systems. Due to its thin layer of abstraction and low overhead, C allows efficient coding of algorithms and data structures useful for scientific computation. Use this tag for questions involving the C programming language.

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Implementing std::nextafter: Should denormals-are-zero mode affect it? If so, how?

This might be the wrong stackexchange site for this question. math.SE, cs.SE, programmers.SE, and of course stackoverflow are all possibilities. I'm hoping to reach an audience that might actually ...
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0answers
47 views

Evaluate Nth root of a rational to a correctly rounded float

Excuse my lack of vocabulary for I have no formal training in this field, which is also why I ask this question - it may be trivial or it may be impossible. I want to evaluate an expression in the ...
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0answers
128 views

The traveling salesman problem - Using Space Renormalization

Image attached is where I am at the moment. Blue dots=points/cities, Black x's represent central points in each box that contains at least one city, and pink dots represent the midpoint of these ...
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0answers
230 views

N-body simulation for particles

I would like use N-body simulation for measure a torque on an object in a liquid (helium). It's a 2D study. On the site : http://www.browndeertechnology.com/docs/BDT_OpenCL_Tutorial_NBody-rev3.html I ...
2
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0answers
52 views

Looking for a version of DSDP that is less prone to integer overflows than the original

I am working on a problem that involves semidefinite programming (constrained optimization of fairly large positive definite matrices). The software is written in C++ and calls DSDP 5.8 to solve the ...
2
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0answers
174 views

Use of multidimensional FFTW and normalisation factor

I am using the FFTW MPI in C. I have a simple question. Quoting from fftw.org The multi-dimensional transforms of FFTW, in general, compute simply the separable product of the given 1d ...
2
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0answers
364 views

Using C/C++ for Markov chain Monte Carlo (MCMC) methods

I'm working on optimizing the parameters of a mathematical model to fit experimental data, using an existing formula for the likelihood of observing the data given a set of parameter values. At the ...
2
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0answers
212 views

minimalistic library for classical molecular mechanics force-field in C/C++/Python

I would like some classical molecular mechanics forcefield library or super-simple program which does not have any external dependences, so that I can plug it into my software without worry of "...
2
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0answers
249 views

Error in MD simulation with Lennard-Jones potential in C, resulting in a lack of conservation of energy

I'm working on a MD simulation using the Lennard-Jones potential and the Velocity Verlet algorithm. The code compiles and runs, but the energy for each time step is not conserved; it decreases ...
1
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1answer
115 views

Solving nonlinear PDE with finite difference based on Newton-Krylov

I am now working on solving MHD equations with finite difference method, which include nonlinear equations: $$ \frac{\partial\rho}{\partial t}+\nabla\cdot\left[\left(\rho_0+\rho\right){v}\right]-\...
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111 views

lightweight implementation of semiempirical quantum chemistry (e.g. MNDO,AM-1,PM3)

I'm searching for semi-empirical quantum chemistry solver which would be easy to integrate into my own software. I found a few implementations which can be in principle used e.g. MOPAC, ORCA, SQM some ...
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0answers
86 views

Problem in analyzing the program of Gauss Jordan Inverse problem

I had to code a program which calculates Inverse of a matrix by Gauss-Jordan Inverse method , I was trying to analyse the program and then code it myself. the link http://hullooo.blogspot.in/2011/...
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92 views

PETSc - difference between PetscNew and PetscMalloc

I wonder what is the difference between both functions. In C++, the difference between new and malloc is easier: new allocates memory by calling the constructor. What about PETSc ? In the example, ...
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90 views

Elemental vs DPLASMA

I want to use one of these two libraries into my C++ project to basically invert a dense matrix (with Cholesky). Of course, I am interested in a distributed environment. Both libraries seem nice so ...
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2 views

Thorlabs example

I am trying to build program in Visual STudio 2013 for "Brushed DC Servo Motor Controller KDC-101" from example sources. And i got pretty standard mistake message. Part of code: ...
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63 views

Reducing run time of a numerical calculation using a mex file in Matlab

I wrote a Matlab code that involves doing a numeric calculation (relaxation), but it is quite slow. I learned of the possibility of using a mex file to run a C code and integrate it into Matlab, so I ...
-2
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1answer
293 views

Solving electron density function for Hydrogen and drawing in 3D

I recently stumbled upon interesting site that has interactive 3D representation of radial electron distribution (atomic orbital). here is the url: http://winter.group.shef.ac.uk/orbitron/AOs/1s/e-...