mem.cpp

#include "icoord.h"

void ICoord::freemem(){

 for (int i=0;i<max_bonds;i++)
   delete [] bonds[i];
   delete [] bonds;
   delete [] bondd;

 for (int i=0;i<max_angles;i++)
   delete [] angles[i];
   delete [] angles; 
   delete [] anglev;

 for (int i=0;i<max_nonbond;i++)
   delete [] nonbond[i];
   delete [] nonbond;
   delete [] nonbondd;

 for (int i=0;i<max_torsions;i++)
   delete [] torsions[i];
   delete [] torsions;
   delete [] torv;

 for (int i=0; i<max_imptor; i++)
   delete [] imptor[i];
   delete [] imptor;
   delete [] imptorv;

   delete [] coordn;

  delete [] anumbers;
  delete [] amasses;
  delete [] anames;
  delete [] coords0;
  delete [] coordsr;
  delete [] coordsp;
  delete [] coordsi;
  delete [] coords;

  delete [] ffR;
  delete [] ffeps;

  delete [] frozen;

  delete [] skip;
  delete [] grad;
  return;

}


void ICoord::alloc_mem(){

 grad = new double[3*natoms];
 for (int i=0;i<natoms*3;i++)
   grad[i]=0;

 nbonds = 0;
 max_bonds=natoms*8;
 bonds = new int*[max_bonds];
 for (int i=0;i<max_bonds;i++)
   bonds[i]=new int[2];
 bondd = new double[max_bonds];

 nangles = 0;
 max_angles=natoms*24;
 angles = new int*[max_angles];
 for (int i=0;i<max_angles;i++)
   angles[i]=new int[3];
 anglev = new double[max_angles];

 ntor = 0;
 max_torsions=natoms*60;
 torsions = new int*[max_torsions];
 for (int i=0;i<max_torsions;i++)
   torsions[i] = new int[4];
 torv = new double[max_torsions];


 nimptor = 0;
 max_imptor=natoms*10;
 imptor = new int*[max_imptor];
 for (int i=0;i<max_imptor;i++)
   imptor[i] = new int[4];
 imptorv = new double[max_imptor];


 n_nonbond = 0;
 max_nonbond = natoms*natoms;
 nonbond = new int*[max_nonbond];
 for (int i=0;i<max_nonbond;i++)
   nonbond[i]=new int[2];
 nonbondd = new double[max_nonbond];

 coordn = new int[natoms];
 for (int i=0;i<natoms;i++)
    coordn[i]=0;

 ffR = new double[natoms];
 ffeps = new double[natoms];

 frozen = new int[natoms];
 for (int i=0;i<natoms;i++) 
   frozen[i] = 0;

 nskip = 0;
 skip = new int[natoms];
 for (int i=0;i<natoms;i++)
   skip[i] = 0;

 return;
}