mpole.h

#pragma once
 
namespace tinker {
enum
{
   MPL_PME_0 = 0,
   MPL_PME_X = 1,
   MPL_PME_Y = 2,
   MPL_PME_Z = 3,
   MPL_PME_XX = 4,
   MPL_PME_YY = 5,
   MPL_PME_ZZ = 6,
   MPL_PME_XY = 7,
   MPL_PME_XZ = 8,
   MPL_PME_YZ = 9,
   MPL_TOTAL = 10,
   MPL_PME_YX = MPL_PME_XY,
   MPL_PME_ZX = MPL_PME_XZ,
   MPL_PME_ZY = MPL_PME_YZ,
 
   LFRM_NONE = 0,
   LFRM_Z_ONLY = 1,
   LFRM_Z_THEN_X = 2,
   LFRM_BISECTOR = 3,
   LFRM_Z_BISECT = 4,
   LFRM_3_FOLD = 5
};
 
struct LocalFrame
{
   int zaxis;  
   int xaxis;  
   int yaxis;  
   int polaxe; 
};
 
enum class UPred
{
   NONE,
   GEAR,
   ASPC,
   LSQR
};
}