dihedral | Compile-time dependency injection for Go | Dependency Injection library

I have an output from a commercial program that contains the dihedral angles of a molecule in time. The problem comes from apparently a known quadrant issue when taking cosines, that your interval is -180 to 180, and I am not familiar with. If the dihedral would be bigger than 180, this commercial program (SHARC, for molecular dynamics simulations) understands that it is bigger than -180, creating jumps on the plots (you can see an example in the figure bellow). Is there a correct mathematical way to convert these plots to smooth curves, even if it means to go to dihedrals higher than 180? What I am trying is to create an python program to deal with each special case, when going from 180 to -180 or vice versa, how to deal with cases near 90 or 0 degrees, by using sines and cosines... But it is becoming extremely complex, with more than 12 nested if commands inside a for loop running through the X axis. If it was only one figure, I could do it by hand, but I will have dozens of similar plots. I attach an ascii file with the that for plotting this figure.

What I would like it to look like is this:

Thank you very much,

Cayo Gonçalves

this is the code to build my colormap

So, I have a plot of the dihedral angle of a bond. The y-axis is only from 0-360, the x-axis is the frame (think timestep). I need the plot to "loop" back around to zero if the value goes above 360, and to plot the shortest distance between two points (if need be going over the edge of the graph and "looping" back around instead of across the graph).

The plot of d3 looks okay, but in reality needs to jump over the edge of the graph instead of across it.

the plot of d5 has a significant problem, for a small rotation there is a massive jump only because it happens to go just below zero degrees.

I would like for both these plots to plot towards the bottom (towards zero) and reappear at the top of the plot, effectively choosing the shortest distance between data points. I do not want solutions involving translation of the plots to remove these artefacts (it works, I've done it, but you loose information on the true value of the angle). Solutions that can plot "below zero" (so a y-axis from 300 to 360|0 to 200 to 300) are also great. Solutions using other libraries are perfectly fine. If needed I can provide the dataset.

Example of what I'd like it to do (green line)

I have tried to find similar solutions to no avail. The questions regarding periodic boundaries use numpy dataset mask to hide certain jumps, but they have continuous functions (where as mine are "jumpy").

Thank you for any help, I'd really appreciate it.

Datasets(made them a little smaller than on the graph, keeping only the skips):

D3:

OpenMesh has the calc_dihedral_angle() function to calculate the dihedral angle between two faces. Is there a signed/directed equivalent of this function? Halfedges of faces are directed, thus normals of faces are well defined. It is thus meaningful to talk about the convexity.

Consider the following simple case, of only two connected faces. Starting from a zero dihedral (in-plane neighboring faces) one can rotate one of the faces around the common edge in either direction. In one case, the surface will be convex, in the other case, it will be concave. calc_dihedral_angle() does not differentiate between the two. I am looking for a function which takes this directionality into account and gives either a positive or a negative dihedral, depending on the convexity.

I have a two vectors:

• Coordinates along an axis, x;
• An evaluation of a function on those coordinates, f(x).

and I want to compute an estimate of the first derivative of f at these coordinates.

The function is a descriptor of a wavefunction and x is the dihedral angle.

Because the result vector must have the same length as the two existing vectors, I cannot use a manual implementation based on Newton's difference quotient.

In Python, I can obtain such an estimate using the scipy library:

I have the following DataFrame:

I have a pandas data frame and I would like to replicate all the rows that are over one in one of the columns and for item replicated, decrease the amount in that column by one. the data frame:

I have the following DataFrame:

I have the following DataFrame: