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how to get molecular weight #35
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Hi Manolo, This is currently not calculated by the compound parser. I will look into it. Shouldn't be hard to implement. Best, Tom |
Thanks. I think is important to store the number of atoms of each On 06/21/2016 04:15 PM, Tom Schoonjans wrote:
Manuel Sanchez del Rio |
Hi Manolo, I am currently working on this and work should be finished soon. Just to be clear (I had to use wikipedia for this...): you are referring to molar mass right (in g/mol)? Molecular mass is the mass of a particular molecule and varies according to isotopes present in it and (currently) cannot be provided by xraylib. Best, Tom |
Thanks Tom. Yes you are right is the molar mass (or molecular mass for Best regards, Manolo On 07/06/2016 03:03 PM, Tom Schoonjans wrote:
Manuel Sanchez del Rio |
Hi Manolo, I have changed the As I have no immediate plans to make a new release, I recommend you clone the repo if you want the new Best, Tom |
Thanks a lot Tom. I'm trying to reinstall xraylib. One question (I already got your answer Thanks a lot!! Manolo On 07/06/2016 03:03 PM, Tom Schoonjans wrote:
Manuel Sanchez del Rio |
|
Thanks Tom. I get some errors, any hint? :
chac:~/Oasys/OASYS_VE/xraylib % autoreconf -i
chac:~/Oasys/OASYS_VE/xraylib % autoreconf -i
chac:~/Oasys/OASYS_VE/xraylib % ./configure On 07/07/2016 04:32 PM, Tom Schoonjans wrote:
Manuel Sanchez del Rio |
You have to install |
Got it. I need to install (ubuntu 14.04): On 07/07/2016 04:32 PM, Tom Schoonjans wrote:
Manuel Sanchez del Rio |
It works! Beautiful, thanks a lot. On 07/07/2016 04:51 PM, Tom Schoonjans wrote:
Manuel Sanchez del Rio |
Hello Tom,
I came to a problem: using the compound parser I cannot get the molecular weight of the compound. The compound information should have either the final molecular weight or the number of different elements (to be able to compute it). For example, with H2O:
In [106]: xraylib.CompoundParser("H2O")
Out[106]:
{'Elements': [1, 8],
'massFractions': [0.1120976692563818, 0.8879023307436182],
'nAtomsAll': 3.0,
'nElements': 2}
How I can get the molecular weight = 2_xraylib.AtomicWeight(1) + 1_xraylib.AtomicWeight(8) ?
If it is not possible, please consider it for a future version!!
Thanks a lot,
Manolo
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