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Martin Kurečka
Plumed AlphaFold
Commits
03bafd0a
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Commit
03bafd0a
authored
5 years ago
by
carlocamilloni
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PathTool: fix warning
parent
236a4d40
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1 changed file
src/mapping/PathTools.cpp
+1
-11
1 addition, 11 deletions
src/mapping/PathTools.cpp
with
1 addition
and
11 deletions
src/mapping/PathTools.cpp
+
1
−
11
View file @
03bafd0a
...
@@ -253,7 +253,7 @@ int PathTools::main(FILE* in, FILE*out,Communicator& pc) {
...
@@ -253,7 +253,7 @@ int PathTools::main(FILE* in, FILE*out,Communicator& pc) {
// Calculate the distance between the start and the end
// Calculate the distance between the start and the end
MultiValue
myvpack
(
1
,
sframe
->
getNumberOfReferenceArguments
()
+
3
*
sframe
->
getNumberOfReferencePositions
()
+
9
);
MultiValue
myvpack
(
1
,
sframe
->
getNumberOfReferenceArguments
()
+
3
*
sframe
->
getNumberOfReferencePositions
()
+
9
);
ReferenceValuePack
mypack
(
sframe
->
getNumberOfReferenceArguments
(),
sframe
->
getNumberOfReferencePositions
(),
myvpack
);
ReferenceValuePack
mypack
(
sframe
->
getNumberOfReferenceArguments
(),
sframe
->
getNumberOfReferencePositions
(),
myvpack
);
double
pathlen
=
sframe
->
calc
(
eframe
->
getReferencePositions
(),
fpbc
,
args_ptr
,
eframe
->
getReferenceArguments
(),
mypack
,
false
);
sframe
->
calc
(
eframe
->
getReferencePositions
(),
fpbc
,
args_ptr
,
eframe
->
getReferenceArguments
(),
mypack
,
false
);
// And the spacing between frames
// And the spacing between frames
double
delr
=
1.0
/
static_cast
<
double
>
(
nbetween
);
double
delr
=
1.0
/
static_cast
<
double
>
(
nbetween
);
// Calculate the vector connecting the start to the end
// Calculate the vector connecting the start to the end
...
@@ -290,16 +290,6 @@ int PathTools::main(FILE* in, FILE*out,Communicator& pc) {
...
@@ -290,16 +290,6 @@ int PathTools::main(FILE* in, FILE*out,Communicator& pc) {
mypdb
.
print
(
10
,
NULL
,
ofile
,
ofmt
);
nframes
++
;
mypdb
.
print
(
10
,
NULL
,
ofile
,
ofmt
);
nframes
++
;
}
}
// double mean=0; printf("DISTANCE BETWEEN ORIGINAL FRAMES %f \n",pathlen);
// for(unsigned i=1;i<final_path.size();++i){
// double len = final_path[i]->calc( final_path[i-1]->getReferencePositions(), fpbc, args, final_path[i-1]->getReferenceArguments(), mypack, false );
// printf("FINAL DISTANCE BETWEEN FRAME %u AND %u IS %f \n",i-1,i,len );
// mean+=len;
// }
// printf("SUGGESTED LAMBDA PARAMETER IS THUS %f \n",2.3/mean/static_cast<double>( final_path.size()-1 ) );
// Delete the args as we don't need them anymore
// for(unsigned i=0; i<args.size(); ++i) delete args[i];
ofile
.
close
();
return
0
;
ofile
.
close
();
return
0
;
}
}
...
...
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