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Copy pathopt.cpp
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202 lines (163 loc) · 4.32 KB
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// Please see license.txt for licensing and copyright information //
// Author: Paul Zimmerman, University of Michigan //
#include "icoord.h"
#include "utils.h"
//for CG optimizer
#define SCALESD 25
#define SCALE1 1.4
#define SCALEA 3.0
#define OPTTHRESH 0.01
#define MAXAD 0.15
#define OPTSTEPS 500
#define SHADOWSTEPS 40
int ICoord::opt(){
string xyzfile = "scratch/xyzfile.xyz";
return opt(xyzfile);
}
int ICoord::opt(string xyzfile_string){
// printf(" \n");
dxm1 = new double[3*natoms];
mm_grad();
//print_grad();
ofstream xyzfile;
// string xyzfile_string = "xyzfile.txt";
xyzfile.open(xyzfile_string.c_str());
xyzfile.setf(ios::fixed);
xyzfile.setf(ios::left);
xyzfile << setprecision(6);
for (int n=0;n<OPTSTEPS;n++)
{
// printf(" Opt step: %i ",n+1);
xyzfile << " " << natoms << endl;
xyzfile << " " << gradrms << endl;
for (int i=0;i<natoms;i++)
{
xyzfile << " " << anames[i];
xyzfile << " " << coords[3*i+0] << " " << coords[3*i+1] << " " << coords[3*i+2];
xyzfile << endl;
}
if (n==30)
pgradrms = 10000; // reset CG optimizer
if (n%100==0)
pgradrms = 10000; // reset CG optimizer
if (n==0) update_xyz_sd();
else update_xyz_cg();
mm_grad();
// print_grad();
// printf(" gradient RMS: %1.4f \n",gradrms);
if (gradrms<OPTTHRESH) break;
}
printf("\n final MM grad RMS: %1.4f \n",gradrms);
// printf("\n updating IC's \n");
update_ic();
for (int i=0;i<nbonds;i++)
{
int a1,a2;
a1 = bonds[i][0];
a2 = bonds[i][1];
if (bond_stretch(a1,a2)/ffbondd(a1,a2)>1.5)
printf(" warning: bond %i %i far from eq. dist %1.2f, actual: %1.2f \n",a1,a2,ffbondd(a1,a2),bond_stretch(a1,a2));
}
// printf(" new XYZ \n");
// print_xyz();
// print_ic();
// printf("\n");
delete [] dxm1;
if (gradrms>1 || gradrms!=gradrms)
{
printf(" opt fails \n");
return 0;
}
else
return 1;
}
//Shadow mixes in old IC into gradient
int ICoord::opt(string xyzfile_string, ICoord shadow){
// printf(" \n");
dxm1 = new double[3*natoms];
mm_grad(shadow);
//print_grad();
ofstream xyzfile;
// string xyzfile_string = "xyzfile.txt";
xyzfile.open(xyzfile_string.c_str());
xyzfile.setf(ios::fixed);
xyzfile.setf(ios::left);
xyzfile << setprecision(6);
for (int n=0;n<OPTSTEPS;n++)
{
// printf(" Opt step: %i ",n+1);
xyzfile << " " << natoms << endl;
xyzfile << " " << gradrms << endl;
for (int i=0;i<natoms;i++)
{
xyzfile << " " << anames[i];
xyzfile << " " << coords[3*i+0] << " " << coords[3*i+1] << " " << coords[3*i+2];
xyzfile << endl;
}
if (n%100==0)
pgradrms = 10000; // reset CG optimizer
if (n==SHADOWSTEPS)
pgradrms = 10000; // reset CG optimizer
if (n==0) update_xyz_sd();
else update_xyz_cg();
if (n<SHADOWSTEPS)
{
for (int i=0;i<3*natoms;i++)
shadow.coords[i] = coords[i];
mm_grad(shadow);
}
else
mm_grad();
// print_grad();
// printf(" gradient RMS: %1.4f \n",gradrms);
if (gradrms<OPTTHRESH) break;
}
printf(" final MM grad RMS: %1.4f \n",gradrms);
// printf("\n updating IC's \n");
update_ic();
for (int i=0;i<nbonds;i++)
{
int a1,a2;
a1 = bonds[i][0];
a2 = bonds[i][1];
if (bond_stretch(a1,a2)/ffbondd(a1,a2)>1.5)
printf(" warning: bond %i %i far from eq. dist %1.2f, actual: %1.2f \n",a1,a2,ffbondd(a1,a2),bond_stretch(a1,a2));
}
// printf(" new XYZ \n");
// print_xyz();
// print_ic();
// printf("\n");
delete [] dxm1;
if (gradrms>1 || gradrms!=gradrms)
{
printf(" opt fails \n");
return 0;
}
else
return 1;
}
// steepest descent
void ICoord::update_xyz_sd(){
for (int i=0;i<3*natoms;i++)
if(abs(grad[i])>MAXAD)
grad[i]=sign(grad[i])*0.1;
double SCALE = SCALESD;
for (int i=0;i<3*natoms;i++)
{
dxm1[i] = grad[i]/SCALE;
coords[i] += dxm1[i];
}
return;
}
void ICoord::update_xyz_cg(){
for (int i=0;i<3*natoms;i++)
if(abs(grad[i])>MAXAD)
grad[i]=sign(grad[i])*MAXAD;
double SCALE = SCALE1; // 1.5 was fine
double SCALE2 = gradrms*gradrms/pgradrms/pgradrms / SCALEA;
if (SCALE2 > 1/SCALEA) SCALE2 = 1/SCALEA;
// printf(" GRADRMS: %1.3f SCALE2: %1.3f \n",gradrms,SCALE2);
for (int i=0;i<3*natoms;i++)
coords[i] += grad[i]/SCALE+dxm1[i]*SCALE2;
return;
}