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Why is the at_count variable for atom count being compared as #38

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BJWiley233 opened this issue Oct 2, 2022 · 0 comments
Open

Why is the at_count variable for atom count being compared as #38

BJWiley233 opened this issue Oct 2, 2022 · 0 comments

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@BJWiley233
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I am getting this error below using (sounds like I need to be a mind reader to understand this one πŸ˜΅β€πŸ’« ):

Fatal error:
Number of atoms in selected index (31) does not match with number of atoms (1) in APBS output.

Very confused by this code in https://github.com/RashmiKumari/g_mmpbsa/blob/master/src/GMX50/extrn_apbs.c
Won't the at_count always be1? How is this code supposed to work???? I used this input for testing https://github.com/RashmiKumari/g_mmpbsa/blob/master/test/polar_orig/mmpbsa.mdp. Beyond frustrated now...

/* Memory allocation for atom energy */
	if (AtomEnergy != NULL)	{
		snew(atEnergy1, 1);
		snew(atEnergy2, 1);
		at_count = 1;
	}

...
if ((AtomEnergy != NULL) && (at_count-1 != isize) )	{
					gmx_fatal(FARGS,"Number of atoms in selected index (%d) does not match with number of atoms (%d) in APBS output. \n", isize, at_count);
				}
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