--- trunk/OOPSE/libmdtools/Molecule.hpp 2003/04/08 12:44:18 475 +++ trunk/OOPSE/libmdtools/Molecule.hpp 2003/04/11 15:16:59 490 @@ -35,6 +35,10 @@ class Molecule{ (public) void initialize( molInit &theInit ); void setMyIndex( int theIndex ){ myIndex = theIndex;} + void setGlobalIndex( int theIndex ) { globalIndex = theIndex; } + + int getMyIndex( void ) { return myIndex; } + int getGlobalIndex( void ) { return globalIndex; } int getNAtoms ( void ) {return nAtoms;} int getNBonds ( void ) {return nBonds;} @@ -52,7 +56,10 @@ class Molecule{ (public) Exclude** getMyExcludes( void ) {return myExcludes;} void setStampID( int info ) {stampID = info;} + + + void calcForces( void ); double getPotential( void ); @@ -73,7 +80,8 @@ class Molecule{ (public) int nMembers; // .. . . . . . .atoms (legacy code) . . . int nExcludes; // . . . . .. .. excludes .. . . - int myIndex; // mostly just for debug + int myIndex; // mostly just for debug (and for making pressure calcs work) + int globalIndex; Atom** myAtoms; // the array of atoms Bond** myBonds; // arrays of all the short range interactions