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Pseudoatoms #664

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cbe36a0
fix pseudoatom pdb
jamesmkrieger Nov 2, 2022
51c4e97
use icode not chain
jamesmkrieger Nov 2, 2022
706dc33
fix coords start
jamesmkrieger Nov 3, 2022
67afbef
only use icode for large numbers
jamesmkrieger Nov 3, 2022
045fee6
Merge branch 'devel' of github.com:I2PC/xmipp into jmk_pseudoatoms
jamesmkrieger Nov 14, 2022
b850ff6
Merge branch 'devel' into jmk_pseudoatoms
albertmena Sep 14, 2023
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50 changes: 36 additions & 14 deletions src/xmipp/libraries/reconstruction/volume_to_pseudoatoms.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -935,21 +935,43 @@ void ProgVolumeToPseudoatoms::writeResults()
if (allowIntensity)
intensity=0.01+ROUND(100*a*(atoms[n].intensity-minIntensity))/100.0;
if (col==1)
fprintf(fhOut,
"ATOM %5d DENS DENS%5d %8.3f%8.3f%8.3f%6.2f 1 DENS\n",
n+1,n+1,
(float)(atoms[n].location(2)*sampling),
(float)(atoms[n].location(1)*sampling),
(float)(atoms[n].location(0)*sampling),
(float)intensity);
if (n+1 < 10000)
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@DStrelak DStrelak Nov 11, 2022

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Why? You can print both with %5d and it will be justified to right with no leading zeros.
If you need justification to right, you can use %-5d

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@jamesmkrieger jamesmkrieger Nov 14, 2022

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ok. I'll try that

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@jamesmkrieger jamesmkrieger Nov 14, 2022

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oh, right. The reason is I wanted to use the 5th column only if I need it. Probably, that's unnecessary complexity though.

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@DStrelak DStrelak Nov 14, 2022

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I don't understand.
The formatting needs to follow the standard, what does the standard say about the length?

fprintf(fhOut,
// ATOM 1DENS DEN 1 -29.425 5.511 53.019 0.05 1 DENS
"ATOM %5dDENS DEN %4d %8.3f%8.3f%8.3f%6.2f 1 DENS\n",
n+1,n+1,
(float)(atoms[n].location(2)*sampling),
(float)(atoms[n].location(1)*sampling),
(float)(atoms[n].location(0)*sampling),
(float)intensity);
else
fprintf(fhOut,
// ATOM 14491DENS DEN 14491 12.840 44.940 25.680 0.07 1 DENS
"ATOM %5dDENS DEN %5d %8.3f%8.3f%8.3f%6.2f 1 DENS\n",
n+1,n+1,
(float)(atoms[n].location(2)*sampling),
(float)(atoms[n].location(1)*sampling),
(float)(atoms[n].location(0)*sampling),
(float)intensity);
else
fprintf(fhOut,
"ATOM %5d DENS DENS%5d %8.3f%8.3f%8.3f 1%6.2f DENS\n",
n+1,n+1,
(float)(atoms[n].location(2)*sampling),
(float)(atoms[n].location(1)*sampling),
(float)(atoms[n].location(0)*sampling),
(float)intensity);
if (n+1 < 10000)
fprintf(fhOut,
// ATOM 1DENS DEN 1 -29.425 5.511 53.019 1 0.05 DENS
"ATOM %5dDENS DEN %4d %8.3f%8.3f%8.3f 1%6.2f DENS\n",
n+1,n+1,
(float)(atoms[n].location(2)*sampling),
(float)(atoms[n].location(1)*sampling),
(float)(atoms[n].location(0)*sampling),
(float)intensity);
else
fprintf(fhOut,
// ATOM 14491DENS DEN 14491 12.840 44.940 25.680 1 0.07 DENS
"ATOM %5dDENS DEN %5d %8.3f%8.3f%8.3f 1%6.2f DENS\n",
n+1,n+1,
(float)(atoms[n].location(2)*sampling),
(float)(atoms[n].location(1)*sampling),
(float)(atoms[n].location(0)*sampling),
(float)intensity);
}
fclose(fhOut);

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