diff --git a/README.md b/README.md index d4bd849c38..54e46d3b81 100644 --- a/README.md +++ b/README.md @@ -145,7 +145,7 @@ available [here](https://github.com/emleddin/vim-cpptraj). CPPTRAJ Authors =============== -**Lead Author:** Daniel R. Roe () +**Lead Author:** Daniel R. Roe (, ) Laboratory of Computational Biology National Heart Lung and Blood Institute National Institutes of Health, Bethesda, MD. diff --git a/src/Energy/PME_RecipParams.h b/src/Energy/PME_RecipParams.h index 757467f47b..8973acc544 100644 --- a/src/Energy/PME_RecipParams.h +++ b/src/Energy/PME_RecipParams.h @@ -13,7 +13,7 @@ class PME_RecipParams { public: /// CONSTRUCTOR PME_RecipParams(); - /// Initilize recip options + /// Initalize recip options int InitRecip(EwaldOptions const&, int); /// Print recip options to stdout void PrintRecipOpts() const; diff --git a/src/ParameterTypes.h b/src/ParameterTypes.h index 9bc25ccd8f..c492686cb7 100644 --- a/src/ParameterTypes.h +++ b/src/ParameterTypes.h @@ -730,13 +730,20 @@ class NonbondParmType { /** Reserve space if not yet allocated, allows it to be used in conjunction * with AddLJterm. */ - NonbondType& SetLJ14(int ndx) { + NonbondType& SetLJ14(int ndx) { if (ndx >= (int)lj14_.size()) lj14_.resize(ndx+1); return lj14_[ndx]; } /// Set specified LJC term - void SetLJC(int i, double ljc) { ccoef_[i] = ljc; } + /** Reserve space if not yet allocated, allows it to be used in conjunction + * with AddLJterm. + */ + void SetLJC(int ndx, double ljc) { + if ( ndx >= (int)ccoef_.size()) + ccoef_.resize(ndx+1); + ccoef_[ndx] = ljc; + } /// Set number of HB terms and init HB array TODO combine with SetNtypes? void SetNHBterms(int n) { hbarray_.assign( n, HB_ParmType() ); } /// Set specified HB term diff --git a/src/Version.h b/src/Version.h index 9244821175..cf1a20f342 100644 --- a/src/Version.h +++ b/src/Version.h @@ -12,7 +12,7 @@ * Whenever a number that precedes is incremented, all subsequent * numbers should be reset to 0. */ -#define CPPTRAJ_INTERNAL_VERSION "V7.11.1" +#define CPPTRAJ_INTERNAL_VERSION "V7.11.2" /// PYTRAJ relies on this #define CPPTRAJ_VERSION_STRING CPPTRAJ_INTERNAL_VERSION #endif