ZStruct/mem.cpp at master · ZimmermanGroup/ZStruct · GitHub

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// Please see license.txt for licensing and copyright information //
// Author: Paul Zimmerman, University of Michigan //


#include "icoord.h"

void ICoord::freemem(){

 delete [] grad;

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

 int max_bonds_tm = 25;
 for (int i=0;i<max_bonds_tm;i++)
   delete [] bondstm[i];
 delete [] bondstm;
 for (int i=0;i<max_bonds_tm;i++)
   delete [] bondstm2[i];
 delete [] bondstm2;


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

 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;

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

 delete [] coordn;

 delete [] ffR;
 delete [] ffeps;

  delete [] anumbers;
  delete [] amasses;
  delete [] anames;
  delete [] coords0;
  //delete [] coordsts;
  delete [] coords;


  return;

}


void ICoord::alloc_mem(){

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

 nbonds = 0;
 max_bonds=natoms*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];

 int max_bonds_tm = 25;
 bondstm = new int*[max_bonds_tm];
 for (int i=0;i<max_bonds_tm;i++)
   bondstm[i] = new int[15]; //maximum is eta6
 bondstm2 = new int*[max_bonds_tm];
 for (int i=0;i<max_bonds_tm;i++)
   bondstm2[i] = new int[15]; //maximum is eta6


 nangles = 0;
 max_angles=natoms*12; //was 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*40; //was 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*2; //was 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];

 q1 = 0;
 s1 = 0;

 return;
}