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Martin Kurečka
Plumed AlphaFold
Commits
d0ead429
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Commit
d0ead429
authored
7 years ago
by
Giovanni Bussi
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Added --kt to driver
Added possibility to specify kt in driver
parent
7f862e60
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src/cltools/Driver.cpp
+6
-0
6 additions, 0 deletions
src/cltools/Driver.cpp
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6 additions
and
0 deletions
src/cltools/Driver.cpp
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6
−
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View file @
d0ead429
...
...
@@ -229,6 +229,7 @@ void Driver<real>::registerKeywords( Keywords& keys ) {
keys
.
add
(
"optional"
,
"--length-units"
,
"units for length, either as a string or a number"
);
keys
.
add
(
"optional"
,
"--mass-units"
,
"units for mass in pdb and mc file, either as a string or a number"
);
keys
.
add
(
"optional"
,
"--charge-units"
,
"units for charge in pdb and mc file, either as a string or a number"
);
keys
.
add
(
"optional"
,
"--kt"
,
"set kBT, it will not be necessary to specify temperature in input file"
);
keys
.
add
(
"optional"
,
"--dump-forces"
,
"dump the forces on a file"
);
keys
.
add
(
"optional"
,
"--dump-forces-fmt"
,
"( default=%%f ) the format to use to dump the forces"
);
keys
.
addFlag
(
"--dump-full-virial"
,
false
,
"with --dump-forces, it dumps the 9 components of the virial"
);
...
...
@@ -351,6 +352,8 @@ int Driver<real>::main(FILE* in,FILE*out,Communicator& pc) {
if
(
debugforces
!=
""
&&
(
debug_dd
||
debug_pd
)
)
error
(
"cannot debug forces and domain/particle decomposition at same time"
);
if
(
debugforces
!=
""
&&
sizeof
(
real
)
!=
sizeof
(
double
)
)
error
(
"cannot debug forces in single precision mode"
);
real
kt
=-
1.0
;
parse
(
"--kt"
,
kt
);
string
trajectory_fmt
;
bool
use_molfile
=
false
;
...
...
@@ -631,6 +634,9 @@ int Driver<real>::main(FILE* in,FILE*out,Communicator& pc) {
natoms
=
0
;
}
if
(
checknatoms
<
0
)
{
if
(
kt
>=
0
)
{
p
.
cmd
(
"setKbT"
,
&
kt
);
}
checknatoms
=
natoms
;
p
.
cmd
(
"setNatoms"
,
&
natoms
);
p
.
cmd
(
"init"
);
...
...
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