Added screen type for expol

Author: momokchung

include/ff/hippo/expolscrtyp.h

@@ -0,0 +1,11 @@
+#pragma once
+
+namespace tinker {
+enum class ExpolScr
+{
+   NONE,
+   S2U,
+   S2,
+   G
+};
+}

include/ff/hippomod.h

@@ -2,6 +2,7 @@
 #include "ff/energybuffer.h"
 #include "ff/hippo/chgpen.h"
 #include "ff/hippo/echgtrn.h"
+#include "ff/hippo/expolscrtyp.h"
 
 // mplpot
 namespace tinker {
@@ -68,11 +69,10 @@ TINKER_EXTERN Chgtrn ctrntyp;
 
 // expol
 namespace tinker {
-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;
+TINKER_EXTERN real (*polscale)[3][3];
+TINKER_EXTERN ExpolScr scrtyp;
 }

src/hippo/expol.cpp

@@ -2,29 +2,43 @@
 #include "ff/atom.h"
 #include "ff/hippomod.h"
 #include "tool/darray.h"
+#include "tool/iofortstr.h"
 #include <tinker/detail/expol.hh>
 #include <tinker/detail/polpot.hh>
 
 namespace tinker {
 void expolData(RcOp op)
 {
-   // TODO Use format like "Potent::EXPOL"
    if (not polpot::use_expol)
       return;
 
    if (op & RcOp::DEALLOC) {
       darray::deallocate(kpep, prepep, dmppep, lpep);
+      darray::deallocate(polscale);
+
+      scrtyp = ExpolScr::NONE;
    }
 
    if (op & RcOp::ALLOC) {
       darray::allocate(n, &kpep, &prepep, &dmppep, &lpep);
+      darray::allocate(n, &polscale);
    }
 
    if (op & RcOp::INIT) {
       darray::copyin(g::q0, n, kpep, expol::kpep);
       darray::copyin(g::q0, n, prepep, expol::prepep);
       darray::copyin(g::q0, n, dmppep, expol::dmppep);
       darray::copyin(g::q0, n, lpep, expol::lpep);
+
+      FstrView scrview = polpot::scrtyp;
+      if (scrview == "S2U")
+         scrtyp = ExpolScr::S2U;
+      else if (scrview == "S2 ")
+         scrtyp = ExpolScr::S2;
+      else if (scrview == "G  ")
+         scrtyp = ExpolScr::G;
+      else
+         scrtyp = ExpolScr::NONE;
    }
 }
 }