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#ifndef _VDWATOM_HPP_ |
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#define _VDWATOM_HPP_ |
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#include <string.h> |
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//#include <stdlib.h> |
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//#include <iostream> |
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class VDWAtom { |
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public: |
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|
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VDWAtom(); |
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virtual ~VDWAtom() {} |
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void getPos( double theP[3] ) { for (int i = 0; i<3; i++) theP[i]=pos[i]; } |
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void setPos( double theP[3] ) { for (int i = 0; i<3; i++) pos[i]=theP[i]; } |
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double getMass() {return c_mass;} |
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void setMass(double mass) {c_mass = mass;} |
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double getRpar() {return r_par;} |
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void setRpar(double rp) {r_par = rp;} |
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double getEps() {return eps;} |
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void setEps(double e) {eps = e;} |
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char *getType() {return aType;} |
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void setType(char * name) {strncpy(aType, name, 4);} |
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char *getBase() {return aBase;} |
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void setBase(char * base) {strncpy(aBase, base, 2);} |
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char *getResName() {return resName;} |
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void setResName(char * rn) {strncpy(resName, rn, 10);} |
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int getResID( void ) { return resID; } |
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void setResID( int id ) { resID = id; } |
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protected: |
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double pos[3]; // the position array |
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double c_mass; /* the mass of the atom in amu */ |
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double r_par; |
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double eps; |
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char aType[5]; /* it's name */ |
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char aBase[2]; /* Base */ |
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char resName[11]; |
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int resID; // it's unique numeric identity. |
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}; |
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#endif |
