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fixing whitespaces

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This commit is contained in:
Evangelos Voyiatzis
2025-04-08 15:53:45 +02:00
committed by GitHub
parent 9a06ac9585
commit 813e65026e
5 changed files with 59 additions and 59 deletions
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18
src/EXTRA-MOLECULE/dihedral_cosine_squared_restricted.cpp
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@ -396,12 +396,12 @@ void DihedralCosineSquaredRestricted::born_matrix(int nd, int i1, int i2, int i3
/* ----------------------------------------------------------------------
return ptr to internal members upon request
------------------------------------------------------------------------ */
void *DihedralCosineSquaredRestricted::extract(const char *str, int &dim)
{
dim = 1;
if (strcmp(str, "k") == 0) return (void *) k;
if (strcmp(str, "phi0") == 0) return (void *) phi0;
return nullptr;
}
------------------------------------------------------------------------ */
void *DihedralCosineSquaredRestricted::extract(const char *str, int &dim)
{
dim = 1;
if (strcmp(str, "k") == 0) return (void *) k;
if (strcmp(str, "phi0") == 0) return (void *) phi0;
return nullptr;
}

24
src/MOLECULE/dihedral_charmm.cpp
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@ -433,15 +433,15 @@ void DihedralCharmm::write_data(FILE *fp)
fprintf(fp, "%d %g %d %d %g\n", i, k[i], multiplicity[i], shift[i], weight[i]);
}
/* ----------------------------------------------------------------------
return ptr to internal members upon request
------------------------------------------------------------------------ */
void *DihedralCharmm::extract(const char *str, int &dim)
{
dim = 1;
if (strcmp(str, "k") == 0) return (void *) k;
if (strcmp(str, "n") == 0) return (void *) multiplicity;
if (strcmp(str, "d") == 0) return (void *) shift;
return nullptr;
}
/* ----------------------------------------------------------------------
return ptr to internal members upon request
------------------------------------------------------------------------ */
void *DihedralCharmm::extract(const char *str, int &dim)
{
dim = 1;
if (strcmp(str, "k") == 0) return (void *) k;
if (strcmp(str, "n") == 0) return (void *) multiplicity;
if (strcmp(str, "d") == 0) return (void *) shift;
return nullptr;
}

24
src/MOLECULE/dihedral_charmmfsw.cpp
View File

@ -476,15 +476,15 @@ void DihedralCharmmfsw::write_data(FILE *fp)
fprintf(fp, "%d %g %d %d %g\n", i, k[i], multiplicity[i], shift[i], weight[i]);
}
/* ----------------------------------------------------------------------
return ptr to internal members upon request
------------------------------------------------------------------------ */
void *DihedralCharmmfsw::extract(const char *str, int &dim)
{
dim = 1;
if (strcmp(str, "k") == 0) return (void *) k;
if (strcmp(str, "n") == 0) return (void *) multiplicity;
if (strcmp(str, "d") == 0) return (void *) shift;
return nullptr;
}
/* ----------------------------------------------------------------------
return ptr to internal members upon request
------------------------------------------------------------------------ */
void *DihedralCharmmfsw::extract(const char *str, int &dim)
{
dim = 1;
if (strcmp(str, "k") == 0) return (void *) k;
if (strcmp(str, "n") == 0) return (void *) multiplicity;
if (strcmp(str, "d") == 0) return (void *) shift;
return nullptr;
}

28
src/MOLECULE/dihedral_multi_harmonic.cpp
View File

@ -409,17 +409,17 @@ void DihedralMultiHarmonic::born_matrix(int nd, int i1, int i2, int i3, int i4,
}
/* ----------------------------------------------------------------------
return ptr to internal members upon request
------------------------------------------------------------------------ */
void *DihedralMultiHarmonic::extract(const char *str, int &dim)
{
dim = 1;
if (strcmp(str, "a1") == 0) return (void *) a1;
if (strcmp(str, "a2") == 0) return (void *) a2;
if (strcmp(str, "a3") == 0) return (void *) a3;
if (strcmp(str, "a4") == 0) return (void *) a4;
if (strcmp(str, "a5") == 0) return (void *) a5;
return nullptr;
}
/* ----------------------------------------------------------------------
return ptr to internal members upon request
------------------------------------------------------------------------ */
void *DihedralMultiHarmonic::extract(const char *str, int &dim)
{
dim = 1;
if (strcmp(str, "a1") == 0) return (void *) a1;
if (strcmp(str, "a2") == 0) return (void *) a2;
if (strcmp(str, "a3") == 0) return (void *) a3;
if (strcmp(str, "a4") == 0) return (void *) a4;
if (strcmp(str, "a5") == 0) return (void *) a5;
return nullptr;
}

24
src/MOLECULE/dihedral_opls.cpp
View File

@ -433,15 +433,15 @@ void DihedralOPLS::born_matrix(int nd, int i1, int i2, int i3, int i4, double &d
}
/* ----------------------------------------------------------------------
return ptr to internal members upon request
------------------------------------------------------------------------ */
void *DihedralOPLS::extract(const char *str, int &dim)
{
dim = 1;
if (strcmp(str, "k1") == 0) return (void *) k1;
if (strcmp(str, "k2") == 0) return (void *) k2;
if (strcmp(str, "k3") == 0) return (void *) k3;
if (strcmp(str, "k4") == 0) return (void *) k4;
return nullptr;
}
return ptr to internal members upon request
------------------------------------------------------------------------ */
void *DihedralOPLS::extract(const char *str, int &dim)
{
dim = 1;
if (strcmp(str, "k1") == 0) return (void *) k1;
if (strcmp(str, "k2") == 0) return (void *) k2;
if (strcmp(str, "k3") == 0) return (void *) k3;
if (strcmp(str, "k4") == 0) return (void *) k4;
return nullptr;
}