created parameter arrays

Author: momokchung

include/ff/hippo/expol.h

@@ -0,0 +1,9 @@
+#pragma once
+#include "ff/energybuffer.h"
+#include "tool/rcman.h"
+
+namespace tinker {
+void expolData(RcOp);
+
+void alterpol();
+}

include/ff/hippomod.h

@@ -65,3 +65,19 @@ TINKER_EXTERN virial_prec virial_ect[9];
 
 TINKER_EXTERN Chgtrn ctrntyp;
 }
+
+// kexpl and expol
+namespace tinker {
+TINKER_EXTERN real* pepk;
+TINKER_EXTERN real* peppre;
+TINKER_EXTERN real* pepdmp;
+TINKER_EXTERN int* pepl;
+
+TINKER_EXTERN CountBuffer nexpol;
+TINKER_EXTERN real* kpep;
+TINKER_EXTERN real* prepep;
+TINKER_EXTERN real* dmppep;
+TINKER_EXTERN real* polscale;
+TINKER_EXTERN real* invpolscale;
+TINKER_EXTERN int* lpep;
+}

src/cmakesrc.txt

@@ -44,6 +44,7 @@ hippo/edisp.cpp
 hippo/empole.cpp
 hippo/epolar.cpp
 hippo/erepel.cpp
+hippo/expol.cpp
 hippo/field.cpp
 hippo/induce.cpp
 initial.cpp

src/energy.cpp

@@ -275,6 +275,7 @@ void energy_core(int vers, unsigned tsflag, const TimeScaleConfig& tsconfig)
 
 #include "ff/elec.h"
 #include "ff/hippo/cflux.h"
+#include "ff/hippo/expol.h"
 #include "ff/pme.h"
 #include "math/zero.h"
 
@@ -457,6 +458,7 @@ void energyData(RcOp op)
    RcMan cflux43{cfluxData, op};
    RcMan empole43{empoleChgpenData, op};
    RcMan epolar43{epolarChgpenData, op};
+   RcMan expol42{expolData, op};
    RcMan echgtrn42{echgtrnData, op};
    RcMan erepel42{erepelData, op};
    RcMan edisp42{edispData, op};

src/hippo/expol.cpp

@@ -0,0 +1,30 @@
+#include "ff/hippo/expol.h"
+#include "ff/atom.h"
+#include "ff/hippomod.h"
+#include "tool/darray.h"
+#include <tinker/detail/kexpl.hh>
+#include <tinker/detail/polpot.hh>
+
+namespace tinker {
+void expolData(RcOp op)
+{
+   // TODO Return if expol not used
+   if (not polpot::use_expol)
+      return;
+
+   if (op & RcOp::DEALLOC) {
+      darray::deallocate(pepk, peppre, pepdmp, pepl);
+   }
+
+   if (op & RcOp::ALLOC) {
+      darray::allocate(n, &pepk, &peppre, &pepdmp, &pepl);
+   }
+
+   if (op & RcOp::INIT) {
+      darray::copyin(g::q0, n, pepk, kexpl::pepk);
+      darray::copyin(g::q0, n, peppre, kexpl::peppre);
+      darray::copyin(g::q0, n, pepdmp, kexpl::pepdmp);
+      darray::copyin(g::q0, n, pepl, kexpl::pepl);
+   }
+}
+}